 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Trans_Neu_CuCl.com
 Output=ala_SS_Trans_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-29443.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     29445.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul  1 15:58:24 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------
 Alanine_SS_Trans_Neu_CuCl
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.32987   1.13663  -0.02772 
 C                     2.8503   -0.20537   0.43387 
 C                     3.7608   -0.79606  -0.64102 
 H                     3.21454  -0.95495  -1.56447 
 H                     4.14787  -1.74644  -0.29298 
 H                     4.60336  -0.14538  -0.84233 
 N                     1.68875  -1.06576   0.683 
 H                     3.41624  -0.06024   1.34906 
 H                     1.4293   -1.02032   1.66739 
 H                     1.91495  -2.02666   0.47987 
 O                     3.11651   2.17237  -0.00296 
 H                     3.9723    1.99094   0.38728 
 O                     1.20155   1.26078  -0.4572 
 H                    -3.1866   -1.58607  -0.32099 
 C                    -3.68562  -0.64989  -0.54276 
 O                    -1.15688   0.23147   1.37003 
 H                    -1.79867  -0.188    -2.08571 
 H                    -4.06231  -0.68439  -1.55844 
 H                    -4.53308  -0.53627   0.12284 
 C                    -2.24428   0.62943   1.02526 
 H                    -1.24744   1.27076  -1.61366 
 N                    -1.5436    0.35718  -1.27682 
 C                    -2.71808   0.52481  -0.40888 
 H                    -3.87745   1.45437   1.54063 
 O                    -3.05812   1.13124   1.91616 
 H                    -3.23347   1.4457   -0.66447 
 Cu                    0.04609  -0.52782  -0.37625 
 Cl                   -0.39321  -2.63627  -1.16129 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14          12           1          16           1          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Jul  1 15:58:26 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5116         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3008         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2137         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5275         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4668         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0858         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0846         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0836         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0834         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.019          calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0078         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0272         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9579         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.0838         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.0838         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.0836         calculate D2E/DX2 analytically  !
 ! R17   R(15,23)                1.5277         calculate D2E/DX2 analytically  !
 ! R18   R(16,20)                1.2082         calculate D2E/DX2 analytically  !
 ! R19   R(17,22)                1.0083         calculate D2E/DX2 analytically  !
 ! R20   R(20,23)                1.514          calculate D2E/DX2 analytically  !
 ! R21   R(20,25)                1.3068         calculate D2E/DX2 analytically  !
 ! R22   R(21,22)                1.0177         calculate D2E/DX2 analytically  !
 ! R23   R(22,23)                1.47           calculate D2E/DX2 analytically  !
 ! R24   R(22,27)                2.0301         calculate D2E/DX2 analytically  !
 ! R25   R(23,26)                1.0858         calculate D2E/DX2 analytically  !
 ! R26   R(24,25)                0.9575         calculate D2E/DX2 analytically  !
 ! R27   R(27,28)                2.2923         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.5295         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.2628         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            119.1754         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              109.4908         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.4569         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              108.5528         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              111.3895         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.5194         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              110.3649         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              110.828          calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              109.03           calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.2265         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.9585         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.7509         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              107.9765         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.8486         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.3214         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)             113.4073         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             107.119          calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             106.6552         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            109.2411         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.4035         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,18)           108.9222         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,19)           108.9648         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,23)           110.772          calculate D2E/DX2 analytically  !
 ! A26   A(18,15,19)           107.888          calculate D2E/DX2 analytically  !
 ! A27   A(18,15,23)           109.0692         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,23)           111.1531         calculate D2E/DX2 analytically  !
 ! A29   A(16,20,23)           121.9525         calculate D2E/DX2 analytically  !
 ! A30   A(16,20,25)           119.5012         calculate D2E/DX2 analytically  !
 ! A31   A(23,20,25)           118.5161         calculate D2E/DX2 analytically  !
 ! A32   A(17,22,21)           107.0656         calculate D2E/DX2 analytically  !
 ! A33   A(17,22,23)           109.4648         calculate D2E/DX2 analytically  !
 ! A34   A(17,22,27)           108.5583         calculate D2E/DX2 analytically  !
 ! A35   A(21,22,23)           108.9992         calculate D2E/DX2 analytically  !
 ! A36   A(21,22,27)           108.0756         calculate D2E/DX2 analytically  !
 ! A37   A(23,22,27)           114.4206         calculate D2E/DX2 analytically  !
 ! A38   A(15,23,20)           109.5323         calculate D2E/DX2 analytically  !
 ! A39   A(15,23,22)           111.5049         calculate D2E/DX2 analytically  !
 ! A40   A(15,23,26)           109.3227         calculate D2E/DX2 analytically  !
 ! A41   A(20,23,22)           108.4903         calculate D2E/DX2 analytically  !
 ! A42   A(20,23,26)           108.2347         calculate D2E/DX2 analytically  !
 ! A43   A(22,23,26)           109.6925         calculate D2E/DX2 analytically  !
 ! A44   A(20,25,24)           113.2733         calculate D2E/DX2 analytically  !
 ! A45   A(7,27,28)             95.1724         calculate D2E/DX2 analytically  !
 ! A46   A(22,27,28)            95.6807         calculate D2E/DX2 analytically  !
 ! A47   L(7,27,22,28,-1)      190.8531         calculate D2E/DX2 analytically  !
 ! A48   L(7,27,22,28,-2)      179.0173         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -75.6269         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           163.2514         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            43.8884         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           102.2911         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -18.8307         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)          -138.1936         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -4.622          calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         177.4164         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)            -61.3853         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)            178.687          calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)             59.7272         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)             57.3259         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)            -62.6018         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)            178.4384         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)            179.6958         calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)             59.7681         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)            -59.1918         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)            -94.2109         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)           147.9232         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,27)            25.0183         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)            145.8677         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)            28.0018         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,27)           -94.9031         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)             23.9864         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)           -93.8795         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,27)           143.2156         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,28)          130.8073         calculate D2E/DX2 analytically  !
 ! D28   D(9,7,27,28)         -108.1491         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,27,28)           7.3087         calculate D2E/DX2 analytically  !
 ! D30   D(14,15,23,20)        -63.237          calculate D2E/DX2 analytically  !
 ! D31   D(14,15,23,22)         56.8599         calculate D2E/DX2 analytically  !
 ! D32   D(14,15,23,26)        178.3238         calculate D2E/DX2 analytically  !
 ! D33   D(18,15,23,20)        176.8898         calculate D2E/DX2 analytically  !
 ! D34   D(18,15,23,22)        -63.0134         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,23,26)         58.4505         calculate D2E/DX2 analytically  !
 ! D36   D(19,15,23,20)         58.0589         calculate D2E/DX2 analytically  !
 ! D37   D(19,15,23,22)        178.1558         calculate D2E/DX2 analytically  !
 ! D38   D(19,15,23,26)        -60.3804         calculate D2E/DX2 analytically  !
 ! D39   D(16,20,23,15)        101.8936         calculate D2E/DX2 analytically  !
 ! D40   D(16,20,23,22)        -20.0287         calculate D2E/DX2 analytically  !
 ! D41   D(16,20,23,26)       -138.9935         calculate D2E/DX2 analytically  !
 ! D42   D(25,20,23,15)        -76.0941         calculate D2E/DX2 analytically  !
 ! D43   D(25,20,23,22)        161.9836         calculate D2E/DX2 analytically  !
 ! D44   D(25,20,23,26)         43.0188         calculate D2E/DX2 analytically  !
 ! D45   D(16,20,25,24)        177.4036         calculate D2E/DX2 analytically  !
 ! D46   D(23,20,25,24)         -4.5582         calculate D2E/DX2 analytically  !
 ! D47   D(17,22,23,15)         28.836          calculate D2E/DX2 analytically  !
 ! D48   D(17,22,23,20)        149.5447         calculate D2E/DX2 analytically  !
 ! D49   D(17,22,23,26)        -92.4129         calculate D2E/DX2 analytically  !
 ! D50   D(21,22,23,15)        145.6361         calculate D2E/DX2 analytically  !
 ! D51   D(21,22,23,20)        -93.6552         calculate D2E/DX2 analytically  !
 ! D52   D(21,22,23,26)         24.3872         calculate D2E/DX2 analytically  !
 ! D53   D(27,22,23,15)        -93.2509         calculate D2E/DX2 analytically  !
 ! D54   D(27,22,23,20)         27.4578         calculate D2E/DX2 analytically  !
 ! D55   D(27,22,23,26)        145.5002         calculate D2E/DX2 analytically  !
 ! D56   D(17,22,27,28)        -25.4126         calculate D2E/DX2 analytically  !
 ! D57   D(21,22,27,28)       -141.2112         calculate D2E/DX2 analytically  !
 ! D58   D(23,22,27,28)         97.1678         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    143 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 15:58:27 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.329870    1.136630   -0.027720
      2          6           0        2.850300   -0.205370    0.433870
      3          6           0        3.760800   -0.796060   -0.641020
      4          1           0        3.214540   -0.954950   -1.564470
      5          1           0        4.147870   -1.746440   -0.292980
      6          1           0        4.603360   -0.145380   -0.842330
      7          7           0        1.688750   -1.065760    0.683000
      8          1           0        3.416240   -0.060240    1.349060
      9          1           0        1.429300   -1.020320    1.667390
     10          1           0        1.914950   -2.026660    0.479870
     11          8           0        3.116510    2.172370   -0.002960
     12          1           0        3.972300    1.990940    0.387280
     13          8           0        1.201550    1.260780   -0.457200
     14          1           0       -3.186600   -1.586070   -0.320990
     15          6           0       -3.685620   -0.649890   -0.542760
     16          8           0       -1.156880    0.231470    1.370030
     17          1           0       -1.798670   -0.188000   -2.085710
     18          1           0       -4.062310   -0.684390   -1.558440
     19          1           0       -4.533080   -0.536270    0.122840
     20          6           0       -2.244280    0.629430    1.025260
     21          1           0       -1.247440    1.270760   -1.613660
     22          7           0       -1.543600    0.357180   -1.276820
     23          6           0       -2.718080    0.524810   -0.408880
     24          1           0       -3.877450    1.454370    1.540630
     25          8           0       -3.058120    1.131240    1.916160
     26          1           0       -3.233470    1.445700   -0.664470
     27         29           0        0.046090   -0.527820   -0.376250
     28         17           0       -0.393210   -2.636270   -1.161290
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511581   0.000000
     3  C    2.481731   1.527519   0.000000
     4  H    2.742070   2.165157   1.084622   0.000000
     5  H    3.418710   2.141704   1.083595   1.764723   0.000000
     6  H    2.734208   2.169218   1.083429   1.762303   1.752898
     7  N    2.401391   1.466811   2.473693   2.718719   2.731874
     8  H    2.123257   1.085782   2.149551   3.054480   2.464721
     9  H    2.887362   2.050599   3.288608   3.692733   3.429420
    10  H    3.230512   2.047948   2.485545   2.648929   2.379444
    11  O    1.300835   2.432146   3.103837   3.496863   4.062621
    12  H    1.897274   2.466745   2.978171   3.614111   3.802839
    13  O    1.213661   2.379491   3.288486   3.191807   4.213210
    14  H    6.158778   6.238614   6.999493   6.551271   7.336277
    15  C    6.296272   6.623417   7.448503   6.982060   7.913809
    16  O    3.863993   4.138202   5.411443   5.397054   5.900687
    17  H    4.799459   5.287864   5.776207   5.098252   6.403433
    18  H    6.820497   7.209919   7.877511   7.281881   8.374747
    19  H    7.065504   7.397333   8.333032   7.940272   8.774754
    20  C    4.721109   5.196285   6.392926   6.246253   6.945653
    21  H    3.915398   4.812776   5.504566   4.986529   6.321160
    22  N    4.143858   4.748608   5.465424   4.944120   6.147031
    23  C    5.099157   5.678930   6.616228   6.222625   7.232792
    24  H    6.410265   7.017284   8.256325   8.108193   8.832501
    25  O    5.727926   6.236436   7.533348   7.470826   8.067691
    26  H    5.608184   6.398800   7.344784   6.939017   8.050586
    27  Cu   2.847370   2.936641   3.733782   3.410774   4.279786
    28  Cl   4.789042   4.355935   4.573057   4.000656   4.708202
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415945   0.000000
     8  H    2.493731   2.106876   0.000000
     9  H    4.139912   1.019020   2.229578   0.000000
    10  H    3.537651   1.007848   2.622245   1.630577   0.000000
    11  O    2.878755   3.604792   2.627231   3.978695   4.394169
    12  H    2.544414   3.826939   2.332716   4.144058   4.514684
    13  O    3.701070   2.636325   3.148416   3.125567   3.492034
    14  H    7.939198   5.004773   6.979593   5.057693   5.182790
    15  C    8.309721   5.528046   7.373133   5.584298   5.857273
    16  O    6.181983   3.201941   4.582462   2.888551   3.915058
    17  H    6.521794   4.538537   6.245739   5.019791   4.873792
    18  H    8.711899   6.184189   8.048095   6.377822   6.456317
    19  H    9.195590   6.269395   8.057413   6.178181   6.627656
    20  C    7.139916   4.296456   5.711565   4.077891   4.965024
    21  H    6.068959   4.399453   5.683237   4.814486   5.025590
    22  N    6.182755   4.039027   5.627566   4.404999   4.553045
    23  C    7.364816   4.810641   6.408004   4.888669   5.363287
    24  H    8.953314   6.170022   7.451755   5.856770   6.840664
    25  O    8.242409   5.374036   6.607463   4.982774   6.063554
    26  H    7.998692   5.687825   7.109205   5.767170   6.314509
    27  Cu   4.596977   2.027245   3.814870   2.516404   2.544032
    28  Cl   5.592136   3.194130   5.239246   3.732863   2.897004
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957904   0.000000
    13  O    2.168963   2.987195   0.000000
    14  H    7.345489   8.034083   5.232492   0.000000
    15  C    7.384139   8.153692   5.248086   1.083806   0.000000
    16  O    4.890200   5.510900   3.156017   3.206675   3.290910
    17  H    5.836796   6.645867   3.708413   2.644841   2.480850
    18  H    7.881374   8.688969   5.718797   1.763853   1.083832
    19  H    8.115959   8.876835   6.037534   1.764107   1.083569
    20  C    5.672387   6.395826   3.803950   2.758405   2.484514
    21  H    4.738282   5.636320   2.708330   3.686843   3.283359
    22  N    5.160839   5.988619   3.004017   2.718323   2.478161
    23  C    6.076320   6.895259   3.988419   2.164036   1.527736
    24  H    7.198171   7.952151   5.461231   3.631415   2.967360
    25  O    6.549277   7.245920   4.877951   3.522090   3.100398
    26  H    6.425565   7.302505   4.443710   3.051525   2.147266
    27  Cu   4.105831   4.726759   2.130899   3.401945   3.737417
    28  Cl   6.064889   6.547276   4.269192   3.100331   3.894644
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.539772   0.000000
    18  H    4.225667   2.376654   0.000000
    19  H    3.680168   3.532136   1.752218   0.000000
    20  C    1.208171   3.247290   3.421529   2.722466   0.000000
    21  H    3.160812   1.629315   3.427704   4.132338   2.892904
    22  N    2.677904   1.008258   2.740087   3.419692   2.421703
    23  C    2.384935   2.040875   2.142570   2.168604   1.513998
    24  H    2.987656   4.490996   3.769974   2.530341   1.900888
    25  O    2.173145   4.397905   4.046944   2.858687   1.306848
    26  H    3.150519   2.597605   2.454270   2.497408   2.121316
    27  Cu   2.252366   2.537887   4.277971   4.606296   2.923910
    28  Cl   3.900603   2.970504   4.174908   4.816380   4.344221
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017743   0.000000
    23  C    2.042234   1.469974   0.000000
    24  H    4.110987   3.819516   2.451287   0.000000
    25  O    3.969592   3.617743   2.426766   0.957464   0.000000
    26  H    2.208140   2.101311   1.085814   2.297227   2.605625
    27  Cu   2.537576   2.030115   2.957994   4.795589   4.200446
    28  Cl   4.024827   3.208970   3.995443   6.014452   5.546763
                   26         27         28
    26  H    0.000000
    27  Cu   3.838407   0.000000
    28  Cl   4.997638   2.292342   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.372010   -1.204458   -0.356472
      2          6           0       -2.825925   -0.189648    0.667735
      3          6           0       -3.766043    0.816422    0.006438
      4          1           0       -3.258834    1.354242   -0.787220
      5          1           0       -4.104985    1.526109    0.751850
      6          1           0       -4.638001    0.324765   -0.408027
      7          7           0       -1.626381    0.467411    1.197739
      8          1           0       -3.352718   -0.711308    1.461008
      9          1           0       -1.322622   -0.001957    2.049694
     10          1           0       -1.830254    1.423622    1.442391
     11          8           0       -3.190145   -2.141582   -0.736770
     12          1           0       -4.020259   -2.139004   -0.258770
     13          8           0       -1.269778   -1.140937   -0.860478
     14          1           0        3.210878    1.325888    0.242910
     15          6           0        3.667980    0.573322   -0.389021
     16          8           0        1.204321   -1.025607    1.095532
     17          1           0        1.696535    0.842115   -1.870834
     18          1           0        3.997489    1.040490   -1.309819
     19          1           0        4.541580    0.175019    0.113274
     20          6           0        2.260703   -1.245197    0.551920
     21          1           0        1.120562   -0.672091   -2.044332
     22          7           0        1.461997    0.002956   -1.363499
     23          6           0        2.669812   -0.534621   -0.720834
     24          1           0        3.888355   -2.226972    0.567541
     25          8           0        3.098594   -2.090628    1.091398
     26          1           0        3.142170   -1.258919   -1.377539
     27         29           0       -0.053788    0.425705   -0.080906
     28         17           0        0.417036    2.662066    0.097556
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7627478      0.3648497      0.2877017
 Leave Link  202 at Thu Jul  1 15:58:27 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.4726905851 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2185
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    291.142 Ang**2
 GePol: Cavity volume                                =    304.071 Ang**3
 Leave Link  301 at Thu Jul  1 15:58:27 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.00D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 15:58:32 2021, MaxMem=  4294967296 cpu:        40.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 15:58:33 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04835653759    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul  1 15:58:41 2021, MaxMem=  4294967296 cpu:        68.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14322675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2177.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.19D-15 for   1518    975.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for    295.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.21D-12 for   1622   1610.
 E= -2745.83392648857    
 DIIS: error= 9.02D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.83392648857     IErMin= 1 ErrMin= 9.02D-02
 ErrMax= 9.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D+01 BMatP= 1.49D+01
 IDIUse=3 WtCom= 9.84D-02 WtEn= 9.02D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.606 Goal=   None    Shift=    0.000
 Gap=     0.814 Goal=   None    Shift=    0.000
 GapD=    0.606 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=4.04D-01 MaxDP=6.75D+01              OVMax= 8.97D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.25D-01    CP:  2.02D+00
 E= -2746.43072509079     Delta-E=       -0.596798602222 Rises=F Damp=T
 DIIS: error= 3.55D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.43072509079     IErMin= 2 ErrMin= 3.55D-02
 ErrMax= 3.55D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D+00 BMatP= 1.49D+01
 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01
 Coeff-Com:  0.252D+00 0.748D+00
 Coeff-En:   0.332D+00 0.668D+00
 Coeff:      0.280D+00 0.720D+00
 Gap=     0.516 Goal=   None    Shift=    0.000
 Gap=     0.092 Goal=   None    Shift=    0.000
 RMSDP=2.59D-01 MaxDP=3.88D+01 DE=-5.97D-01 OVMax= 7.05D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.73D-02    CP:  4.74D-01  2.59D-01
 E= -2747.49421847645     Delta-E=       -1.063493385662 Rises=F Damp=F
 DIIS: error= 1.58D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49421847645     IErMin= 3 ErrMin= 1.58D-02
 ErrMax= 1.58D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-01 BMatP= 2.52D+00
 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01
 Coeff-Com:  0.136D+00 0.163D-01 0.848D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.115D+00 0.137D-01 0.872D+00
 Gap=     0.356 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.83D-02 MaxDP=2.65D+00 DE=-1.06D+00 OVMax= 1.33D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.44D-03    CP:  5.12D-01  1.58D-01  7.39D-01
 E= -2747.54669890309     Delta-E=       -0.052480426636 Rises=F Damp=F
 DIIS: error= 8.85D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.54669890309     IErMin= 4 ErrMin= 8.85D-03
 ErrMax= 8.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-01 BMatP= 5.47D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.85D-02
 Coeff-Com:  0.205D-01-0.270D-01 0.472D+00 0.534D+00
 Coeff-En:   0.000D+00 0.000D+00 0.278D+00 0.722D+00
 Coeff:      0.187D-01-0.246D-01 0.455D+00 0.551D+00
 Gap=     0.362 Goal=   None    Shift=    0.000
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=5.42D-03 MaxDP=7.92D-01 DE=-5.25D-02 OVMax= 5.77D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.71D-03    CP:  4.90D-01  1.75D-01  8.19D-01  9.15D-01
 E= -2747.58434608817     Delta-E=       -0.037647185084 Rises=F Damp=F
 DIIS: error= 2.38D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58434608817     IErMin= 5 ErrMin= 2.38D-03
 ErrMax= 2.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 2.64D-01
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02
 Coeff-Com: -0.141D-01 0.142D-01 0.923D-01 0.208D+00 0.699D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.137D-01 0.138D-01 0.901D-01 0.203D+00 0.707D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.60D-03 MaxDP=2.55D-01 DE=-3.76D-02 OVMax= 2.45D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.29D-04    CP:  4.87D-01  1.84D-01  8.38D-01  9.25D-01  1.12D+00
 E= -2747.58789058898     Delta-E=       -0.003544500804 Rises=F Damp=F
 DIIS: error= 1.52D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58789058898     IErMin= 6 ErrMin= 1.52D-03
 ErrMax= 1.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-03 BMatP= 1.76D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02
 Coeff-Com: -0.104D-01 0.252D-01-0.298D-01-0.846D-02 0.232D+00 0.792D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.103D-01 0.248D-01-0.294D-01-0.833D-02 0.228D+00 0.795D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.12D-03 MaxDP=3.09D-01 DE=-3.54D-03 OVMax= 1.65D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.62D-04    CP:  4.88D-01  1.98D-01  8.65D-01  9.27D-01  1.25D+00
                    CP:  1.36D+00
 E= -2747.58886571626     Delta-E=       -0.000975127283 Rises=F Damp=F
 DIIS: error= 4.02D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58886571626     IErMin= 7 ErrMin= 4.02D-04
 ErrMax= 4.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 3.72D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03
 Coeff-Com: -0.271D-03 0.341D-02-0.214D-01-0.362D-01-0.150D+00 0.525D-01
 Coeff-Com:  0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.270D-03 0.340D-02-0.213D-01-0.361D-01-0.149D+00 0.523D-01
 Coeff:      0.115D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.48D-04 MaxDP=8.85D-02 DE=-9.75D-04 OVMax= 1.72D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  4.89D-01  2.03D-01  8.72D-01  9.34D-01  1.28D+00
                    CP:  1.62D+00  1.48D+00
 E= -2747.58913392578     Delta-E=       -0.000268209517 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58913392578     IErMin= 8 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-05 BMatP= 3.91D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.894D-03-0.698D-03-0.658D-02-0.141D-01-0.831D-01-0.605D-01
 Coeff-Com:  0.479D+00 0.685D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.893D-03-0.697D-03-0.657D-02-0.141D-01-0.830D-01-0.604D-01
 Coeff:      0.479D+00 0.685D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.40D-04 MaxDP=2.97D-02 DE=-2.68D-04 OVMax= 4.21D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.90D-05    CP:  4.88D-01  2.04D-01  8.73D-01  9.21D-01  1.25D+00
                    CP:  1.65D+00  1.53D+00  1.36D+00
 E= -2747.58916656890     Delta-E=       -0.000032643119 Rises=F Damp=F
 DIIS: error= 7.83D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58916656890     IErMin= 9 ErrMin= 7.83D-05
 ErrMax= 7.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 5.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.862D-04 0.202D-02 0.310D-02 0.176D-01-0.120D-01
 Coeff-Com: -0.132D+00 0.128D+00 0.993D+00
 Coeff:      0.104D-03-0.862D-04 0.202D-02 0.310D-02 0.176D-01-0.120D-01
 Coeff:     -0.132D+00 0.128D+00 0.993D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.66D-04 MaxDP=3.94D-02 DE=-3.26D-05 OVMax= 2.84D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.30D-05    CP:  4.87D-01  2.03D-01  8.72D-01  9.07D-01  1.22D+00
                    CP:  1.63D+00  1.52D+00  1.73D+00  1.85D+00
 E= -2747.58918167128     Delta-E=       -0.000015102382 Rises=F Damp=F
 DIIS: error= 6.97D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58918167128     IErMin=10 ErrMin= 6.97D-05
 ErrMax= 6.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03 0.265D-03 0.231D-02 0.392D-02 0.219D-01 0.408D-03
 Coeff-Com: -0.149D+00-0.685D-01 0.479D+00 0.710D+00
 Coeff:     -0.131D-03 0.265D-03 0.231D-02 0.392D-02 0.219D-01 0.408D-03
 Coeff:     -0.149D+00-0.685D-01 0.479D+00 0.710D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=1.50D-02 DE=-1.51D-05 OVMax= 1.43D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.39D-05    CP:  4.87D-01  2.03D-01  8.72D-01  9.00D-01  1.20D+00
                    CP:  1.61D+00  1.54D+00  1.91D+00  2.25D+00  1.59D+00
 E= -2747.58919048008     Delta-E=       -0.000008808801 Rises=F Damp=F
 DIIS: error= 6.23D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58919048008     IErMin=11 ErrMin= 6.23D-05
 ErrMax= 6.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 8.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.900D-04 0.358D-04-0.859D-04-0.326D-03-0.840D-02-0.855D-03
 Coeff-Com:  0.558D-01-0.636D-01-0.441D+00 0.171D-01 0.144D+01
 Coeff:     -0.900D-04 0.358D-04-0.859D-04-0.326D-03-0.840D-02-0.855D-03
 Coeff:      0.558D-01-0.636D-01-0.441D+00 0.171D-01 0.144D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.89D-02 DE=-8.81D-06 OVMax= 2.10D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.98D-05    CP:  4.86D-01  2.03D-01  8.73D-01  8.92D-01  1.19D+00
                    CP:  1.59D+00  1.54D+00  2.07D+00  2.86D+00  2.71D+00
                    CP:  2.66D+00
 E= -2747.58920296851     Delta-E=       -0.000012488432 Rises=F Damp=F
 DIIS: error= 5.08D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58920296851     IErMin=12 ErrMin= 5.08D-05
 ErrMax= 5.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 4.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.315D-03-0.180D-02-0.231D-02-0.121D-01 0.586D-02
 Coeff-Com:  0.944D-01 0.421D-01-0.293D+00-0.514D+00-0.219D+00 0.190D+01
 Coeff:      0.103D-03-0.315D-03-0.180D-02-0.231D-02-0.121D-01 0.586D-02
 Coeff:      0.944D-01 0.421D-01-0.293D+00-0.514D+00-0.219D+00 0.190D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=2.62D-02 DE=-1.25D-05 OVMax= 3.14D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  4.85D-01  2.02D-01  8.72D-01  8.83D-01  1.17D+00
                    CP:  1.58D+00  1.49D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58921701927     Delta-E=       -0.000014050755 Rises=F Damp=F
 DIIS: error= 3.46D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58921701927     IErMin=13 ErrMin= 3.46D-05
 ErrMax= 3.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.837D-04-0.102D-03-0.102D-02-0.797D-03 0.430D-02 0.977D-02
 Coeff-Com: -0.108D-01 0.447D-01 0.214D+00-0.168D+00-0.120D+01 0.570D+00
 Coeff-Com:  0.154D+01
 Coeff:      0.837D-04-0.102D-03-0.102D-02-0.797D-03 0.430D-02 0.977D-02
 Coeff:     -0.108D-01 0.447D-01 0.214D+00-0.168D+00-0.120D+01 0.570D+00
 Coeff:      0.154D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.37D-04 MaxDP=2.78D-02 DE=-1.41D-05 OVMax= 3.48D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.25D-05    CP:  4.85D-01  2.01D-01  8.72D-01  8.74D-01  1.16D+00
                    CP:  1.58D+00  1.43D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.24D+00
 E= -2747.58922561324     Delta-E=       -0.000008593971 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58922561324     IErMin=14 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.964D-04 0.112D-03 0.171D-03 0.338D-02 0.277D-03
 Coeff-Com: -0.236D-01 0.870D-03 0.125D+00 0.730D-01-0.265D+00-0.412D+00
 Coeff-Com:  0.512D+00 0.986D+00
 Coeff:      0.121D-04 0.964D-04 0.112D-03 0.171D-03 0.338D-02 0.277D-03
 Coeff:     -0.236D-01 0.870D-03 0.125D+00 0.730D-01-0.265D+00-0.412D+00
 Coeff:      0.512D+00 0.986D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.33D-05 MaxDP=9.50D-03 DE=-8.59D-06 OVMax= 1.39D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.36D-06    CP:  4.84D-01  2.01D-01  8.72D-01  8.71D-01  1.15D+00
                    CP:  1.58D+00  1.41D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.66D+00  1.44D+00
 E= -2747.58922678406     Delta-E=       -0.000001170819 Rises=F Damp=F
 DIIS: error= 4.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58922678406     IErMin=15 ErrMin= 4.23D-06
 ErrMax= 4.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 3.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.923D-05 0.244D-04 0.363D-03 0.325D-03-0.888D-04-0.339D-02
 Coeff-Com: -0.529D-02-0.604D-02 0.299D-02 0.544D-01 0.170D+00-0.276D+00
 Coeff-Com: -0.159D+00 0.347D+00 0.874D+00
 Coeff:     -0.923D-05 0.244D-04 0.363D-03 0.325D-03-0.888D-04-0.339D-02
 Coeff:     -0.529D-02-0.604D-02 0.299D-02 0.544D-01 0.170D+00-0.276D+00
 Coeff:     -0.159D+00 0.347D+00 0.874D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.63D-05 MaxDP=2.83D-03 DE=-1.17D-06 OVMax= 3.88D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.79D-06    CP:  4.84D-01  2.01D-01  8.72D-01  8.71D-01  1.15D+00
                    CP:  1.58D+00  1.40D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.75D+00  1.60D+00  1.72D+00
 E= -2747.58922689170     Delta-E=       -0.000000107649 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58922689170     IErMin=16 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 7.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-05-0.132D-05 0.382D-04 0.257D-04-0.631D-03-0.725D-03
 Coeff-Com:  0.337D-02-0.760D-03-0.217D-01-0.513D-02 0.762D-01 0.282D-01
 Coeff-Com: -0.122D+00-0.115D+00 0.166D+00 0.992D+00
 Coeff:     -0.474D-05-0.132D-05 0.382D-04 0.257D-04-0.631D-03-0.725D-03
 Coeff:      0.337D-02-0.760D-03-0.217D-01-0.513D-02 0.762D-01 0.282D-01
 Coeff:     -0.122D+00-0.115D+00 0.166D+00 0.992D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.38D-06 MaxDP=9.73D-04 DE=-1.08D-07 OVMax= 8.77D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  4.84D-01  2.01D-01  8.72D-01  8.71D-01  1.15D+00
                    CP:  1.59D+00  1.40D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00  1.65D+00  2.01D+00
                    CP:  1.53D+00
 E= -2747.58922691007     Delta-E=       -0.000000018366 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58922691007     IErMin=17 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-05-0.690D-05-0.616D-04-0.395D-04 0.265D-03 0.839D-03
 Coeff-Com: -0.313D-03 0.820D-03 0.396D-02-0.517D-02-0.413D-01 0.441D-01
 Coeff-Com:  0.399D-01-0.538D-01-0.179D+00-0.467D-01 0.124D+01
 Coeff:      0.143D-05-0.690D-05-0.616D-04-0.395D-04 0.265D-03 0.839D-03
 Coeff:     -0.313D-03 0.820D-03 0.396D-02-0.517D-02-0.413D-01 0.441D-01
 Coeff:      0.399D-01-0.538D-01-0.179D+00-0.467D-01 0.124D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=2.43D-04 DE=-1.84D-08 OVMax= 8.02D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.13D-07    CP:  4.84D-01  2.01D-01  8.72D-01  8.71D-01  1.15D+00
                    CP:  1.59D+00  1.40D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00  1.66D+00  2.06D+00
                    CP:  1.58D+00  1.28D+00
 E= -2747.58922692107     Delta-E=       -0.000000010999 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58922692107     IErMin=18 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 5.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-05 0.252D-05-0.201D-04-0.127D-04 0.163D-03 0.326D-03
 Coeff-Com: -0.878D-03-0.236D-04 0.520D-02 0.133D-02-0.223D-01-0.104D-01
 Coeff-Com:  0.421D-01 0.415D-01-0.650D-01-0.378D+00-0.250D-01 0.141D+01
 Coeff:      0.172D-05 0.252D-05-0.201D-04-0.127D-04 0.163D-03 0.326D-03
 Coeff:     -0.878D-03-0.236D-04 0.520D-02 0.133D-02-0.223D-01-0.104D-01
 Coeff:      0.421D-01 0.415D-01-0.650D-01-0.378D+00-0.250D-01 0.141D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.70D-04 DE=-1.10D-08 OVMax= 9.75D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.91D-07    CP:  4.84D-01  2.01D-01  8.72D-01  8.70D-01  1.15D+00
                    CP:  1.59D+00  1.40D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  1.66D+00  2.05D+00
                    CP:  1.63D+00  1.56D+00  1.52D+00
 E= -2747.58922693065     Delta-E=       -0.000000009575 Rises=F Damp=F
 DIIS: error= 9.83D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58922693065     IErMin=19 ErrMin= 9.83D-07
 ErrMax= 9.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 3.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-06 0.376D-05 0.302D-04 0.192D-04-0.181D-03-0.458D-03
 Coeff-Com:  0.310D-03-0.263D-03-0.213D-02 0.100D-02 0.201D-01-0.231D-01
 Coeff-Com: -0.148D-01 0.325D-01 0.857D-01-0.338D-01-0.712D+00 0.250D+00
 Coeff-Com:  0.140D+01
 Coeff:     -0.304D-06 0.376D-05 0.302D-04 0.192D-04-0.181D-03-0.458D-03
 Coeff:      0.310D-03-0.263D-03-0.213D-02 0.100D-02 0.201D-01-0.231D-01
 Coeff:     -0.148D-01 0.325D-01 0.857D-01-0.338D-01-0.712D+00 0.250D+00
 Coeff:      0.140D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=2.34D-04 DE=-9.58D-09 OVMax= 1.09D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  4.84D-01  2.01D-01  8.72D-01  8.70D-01  1.15D+00
                    CP:  1.59D+00  1.40D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  1.66D+00  2.02D+00
                    CP:  1.67D+00  1.79D+00  1.99D+00  1.97D+00
 E= -2747.58922693838     Delta-E=       -0.000000007733 Rises=F Damp=F
 DIIS: error= 7.11D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58922693838     IErMin=20 ErrMin= 7.11D-07
 ErrMax= 7.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-06-0.238D-05 0.238D-04 0.127D-04-0.141D-03-0.387D-03
 Coeff-Com:  0.579D-03 0.222D-03-0.284D-02-0.130D-02 0.175D-01 0.401D-02
 Coeff-Com: -0.321D-01-0.251D-01 0.652D-01 0.278D+00-0.101D+00-0.106D+01
 Coeff-Com:  0.234D+00 0.163D+01
 Coeff:     -0.679D-06-0.238D-05 0.238D-04 0.127D-04-0.141D-03-0.387D-03
 Coeff:      0.579D-03 0.222D-03-0.284D-02-0.130D-02 0.175D-01 0.401D-02
 Coeff:     -0.321D-01-0.251D-01 0.652D-01 0.278D+00-0.101D+00-0.106D+01
 Coeff:      0.234D+00 0.163D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=2.21D-04 DE=-7.73D-09 OVMax= 1.34D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58922694427     Delta-E=       -0.000000005890 Rises=F Damp=F
 DIIS: error= 3.71D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58922694427     IErMin=20 ErrMin= 3.71D-07
 ErrMax= 3.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-05-0.110D-04-0.723D-05 0.102D-03 0.194D-03-0.212D-03
 Coeff-Com: -0.277D-05 0.942D-03 0.751D-03-0.667D-02 0.702D-02 0.345D-02
 Coeff-Com: -0.121D-01-0.289D-01 0.381D-01 0.305D+00-0.212D+00-0.638D+00
 Coeff-Com:  0.185D+00 0.136D+01
 Coeff:     -0.119D-05-0.110D-04-0.723D-05 0.102D-03 0.194D-03-0.212D-03
 Coeff:     -0.277D-05 0.942D-03 0.751D-03-0.667D-02 0.702D-02 0.345D-02
 Coeff:     -0.121D-01-0.289D-01 0.381D-01 0.305D+00-0.212D+00-0.638D+00
 Coeff:      0.185D+00 0.136D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.36D-07 MaxDP=6.98D-05 DE=-5.89D-09 OVMax= 8.46D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.23D-07    CP:  1.00D+00
 E= -2747.58922694616     Delta-E=       -0.000000001889 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58922694616     IErMin=20 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 4.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04-0.369D-05 0.804D-04 0.195D-03-0.275D-03-0.165D-03
 Coeff-Com:  0.902D-03 0.929D-03-0.699D-02-0.362D-03 0.119D-01 0.663D-02
 Coeff-Com: -0.306D-01-0.949D-01 0.111D+00 0.369D+00-0.249D+00-0.615D+00
 Coeff-Com:  0.322D+00 0.117D+01
 Coeff:     -0.107D-04-0.369D-05 0.804D-04 0.195D-03-0.275D-03-0.165D-03
 Coeff:      0.902D-03 0.929D-03-0.699D-02-0.362D-03 0.119D-01 0.663D-02
 Coeff:     -0.306D-01-0.949D-01 0.111D+00 0.369D+00-0.249D+00-0.615D+00
 Coeff:      0.322D+00 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.11D-07 MaxDP=5.08D-05 DE=-1.89D-09 OVMax= 4.49D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.48D-07    CP:  1.00D+00  1.45D+00
 E= -2747.58922694663     Delta-E=       -0.000000000477 Rises=F Damp=F
 DIIS: error= 8.41D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58922694663     IErMin=20 ErrMin= 8.41D-08
 ErrMax= 8.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-06-0.322D-04-0.273D-04 0.107D-03 0.464D-04-0.383D-03
 Coeff-Com: -0.597D-03 0.647D-03-0.347D-03 0.737D-03 0.202D-02 0.199D-02
 Coeff-Com: -0.194D-01-0.614D-01 0.101D+00 0.141D+00-0.130D+00-0.349D+00
 Coeff-Com:  0.139D+00 0.117D+01
 Coeff:     -0.118D-06-0.322D-04-0.273D-04 0.107D-03 0.464D-04-0.383D-03
 Coeff:     -0.597D-03 0.647D-03-0.347D-03 0.737D-03 0.202D-02 0.199D-02
 Coeff:     -0.194D-01-0.614D-01 0.101D+00 0.141D+00-0.130D+00-0.349D+00
 Coeff:      0.139D+00 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.08D-07 MaxDP=4.70D-05 DE=-4.77D-10 OVMax= 1.83D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00  1.55D+00  1.51D+00
 E= -2747.58922694675     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 6.99D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58922694675     IErMin=20 ErrMin= 6.99D-08
 ErrMax= 6.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-12 BMatP= 3.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-05-0.889D-05 0.265D-04 0.507D-04-0.185D-04-0.187D-03
 Coeff-Com:  0.929D-04 0.101D-02-0.113D-02-0.216D-02 0.173D-02 0.164D-01
 Coeff-Com: -0.194D-03-0.702D-01 0.120D-01 0.117D+00-0.382D-02-0.233D+00
 Coeff-Com: -0.165D+00 0.133D+01
 Coeff:     -0.313D-05-0.889D-05 0.265D-04 0.507D-04-0.185D-04-0.187D-03
 Coeff:      0.929D-04 0.101D-02-0.113D-02-0.216D-02 0.173D-02 0.164D-01
 Coeff:     -0.194D-03-0.702D-01 0.120D-01 0.117D+00-0.382D-02-0.233D+00
 Coeff:     -0.165D+00 0.133D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.44D-08 MaxDP=1.05D-05 DE=-1.11D-10 OVMax= 6.85D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  1.00D+00  1.57D+00  1.57D+00  9.28D-01
 E= -2747.58922694667     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 6.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58922694675     IErMin=20 ErrMin= 6.24D-08
 ErrMax= 6.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 8.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-05 0.102D-04-0.145D-04-0.332D-04 0.102D-03 0.357D-03
 Coeff-Com: -0.712D-04-0.740D-03-0.427D-03 0.976D-03 0.624D-02 0.787D-02
 Coeff-Com: -0.268D-01-0.237D-01 0.362D-01 0.660D-01-0.307D-01-0.248D+00
 Coeff-Com: -0.607D-01 0.127D+01
 Coeff:     -0.421D-05 0.102D-04-0.145D-04-0.332D-04 0.102D-03 0.357D-03
 Coeff:     -0.712D-04-0.740D-03-0.427D-03 0.976D-03 0.624D-02 0.787D-02
 Coeff:     -0.268D-01-0.237D-01 0.362D-01 0.660D-01-0.307D-01-0.248D+00
 Coeff:     -0.607D-01 0.127D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=6.82D-06 DE= 7.37D-11 OVMax= 3.65D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.00D+00  1.54D+00  1.53D+00  9.87D-01  1.57D+00
 E= -2747.58922694677     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 4.99D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58922694677     IErMin=20 ErrMin= 4.99D-08
 ErrMax= 4.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 4.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-05-0.203D-04 0.498D-05 0.761D-04 0.118D-04-0.623D-03
 Coeff-Com:  0.554D-03 0.133D-02-0.371D-03-0.924D-02-0.500D-02 0.414D-01
 Coeff-Com:  0.955D-03-0.653D-01-0.108D-01 0.128D+00 0.108D+00-0.717D+00
 Coeff-Com: -0.270D-01 0.155D+01
 Coeff:     -0.445D-05-0.203D-04 0.498D-05 0.761D-04 0.118D-04-0.623D-03
 Coeff:      0.554D-03 0.133D-02-0.371D-03-0.924D-02-0.500D-02 0.414D-01
 Coeff:      0.955D-03-0.653D-01-0.108D-01 0.128D+00 0.108D+00-0.717D+00
 Coeff:     -0.270D-01 0.155D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.19D-08 MaxDP=6.34D-06 DE=-9.64D-11 OVMax= 3.89D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.51D+00  1.55D+00  9.57D-01  2.17D+00
                    CP:  2.27D+00
 E= -2747.58922694673     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58922694677     IErMin=20 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 2.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.160D-04-0.987D-04-0.370D-03-0.668D-04 0.913D-03
 Coeff-Com:  0.782D-03-0.119D-02-0.903D-02-0.708D-02 0.384D-01 0.183D-01
 Coeff-Com: -0.558D-01-0.602D-01 0.792D-01 0.272D+00-0.266D+00-0.127D+01
 Coeff-Com:  0.767D+00 0.149D+01
 Coeff:      0.176D-04 0.160D-04-0.987D-04-0.370D-03-0.668D-04 0.913D-03
 Coeff:      0.782D-03-0.119D-02-0.903D-02-0.708D-02 0.384D-01 0.183D-01
 Coeff:     -0.558D-01-0.602D-01 0.792D-01 0.272D+00-0.266D+00-0.127D+01
 Coeff:      0.767D+00 0.149D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.82D-08 MaxDP=8.31D-06 DE= 3.55D-11 OVMax= 5.30D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  1.48D+00  1.64D+00  8.89D-01  2.94D+00
                    CP:  3.00D+00  2.70D+00
 E= -2747.58922694671     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58922694677     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-13 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-04-0.517D-04-0.934D-04 0.147D-03 0.220D-03-0.473D-04
 Coeff-Com: -0.521D-03-0.162D-02-0.184D-02 0.567D-02 0.875D-02-0.466D-02
 Coeff-Com: -0.235D-01-0.115D-01 0.637D-01 0.176D+00-0.345D+00-0.409D+00
 Coeff-Com:  0.359D+00 0.118D+01
 Coeff:     -0.275D-04-0.517D-04-0.934D-04 0.147D-03 0.220D-03-0.473D-04
 Coeff:     -0.521D-03-0.162D-02-0.184D-02 0.567D-02 0.875D-02-0.466D-02
 Coeff:     -0.235D-01-0.115D-01 0.637D-01 0.176D+00-0.345D+00-0.409D+00
 Coeff:      0.359D+00 0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.72D-08 MaxDP=7.49D-06 DE= 2.27D-11 OVMax= 2.74D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.47D+00  1.77D+00  9.25D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00
 E= -2747.58922694670     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 4.99D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58922694677     IErMin=20 ErrMin= 4.99D-09
 ErrMax= 4.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 4.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-04 0.101D-03 0.397D-04-0.307D-03-0.320D-03 0.448D-03
 Coeff-Com:  0.374D-02 0.216D-02-0.167D-01-0.437D-02 0.256D-01 0.172D-01
 Coeff-Com: -0.421D-01-0.904D-01 0.185D+00 0.325D+00-0.440D+00-0.370D+00
 Coeff-Com:  0.440D+00 0.966D+00
 Coeff:      0.342D-04 0.101D-03 0.397D-04-0.307D-03-0.320D-03 0.448D-03
 Coeff:      0.374D-02 0.216D-02-0.167D-01-0.437D-02 0.256D-01 0.172D-01
 Coeff:     -0.421D-01-0.904D-01 0.185D+00 0.325D+00-0.440D+00-0.370D+00
 Coeff:      0.440D+00 0.966D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=5.20D-06 DE= 1.36D-11 OVMax= 1.04D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  8.05D-09    CP:  1.00D+00  1.46D+00  1.86D+00  9.25D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.61D+00
 E= -2747.58922694676     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 2.09D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58922694677     IErMin=20 ErrMin= 2.09D-09
 ErrMax= 2.09D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-15 BMatP= 1.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04-0.265D-04-0.148D-04 0.549D-04 0.854D-04-0.450D-04
 Coeff-Com: -0.726D-03 0.634D-03 0.986D-03-0.982D-03-0.199D-02 0.289D-02
 Coeff-Com:  0.705D-02-0.245D-01-0.425D-02 0.593D-01 0.159D-02-0.124D+00
 Coeff-Com: -0.567D-01 0.114D+01
 Coeff:      0.172D-04-0.265D-04-0.148D-04 0.549D-04 0.854D-04-0.450D-04
 Coeff:     -0.726D-03 0.634D-03 0.986D-03-0.982D-03-0.199D-02 0.289D-02
 Coeff:      0.705D-02-0.245D-01-0.425D-02 0.593D-01 0.159D-02-0.124D+00
 Coeff:     -0.567D-01 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.11D-09 MaxDP=8.33D-07 DE=-5.91D-11 OVMax= 1.29D-07

 Error on total polarization charges =  0.01361
 SCF Done:  E(UBHandHLYP) =  -2747.58922695     A.U. after   30 cycles
            NFock= 30  Conv=0.51D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739210334540D+03 PE=-9.656198099211D+03 EE= 2.594925847140D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 16:09:37 2021, MaxMem=  4294967296 cpu:      5915.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19212778D+03


 **** Warning!!: The largest beta MO coefficient is  0.19204711D+03

 Leave Link  801 at Thu Jul  1 16:09:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 16:09:46 2021, MaxMem=  4294967296 cpu:        70.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 16:09:46 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 16:19:26 2021, MaxMem=  4294967296 cpu:      5135.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.80D+00 7.46D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-01 2.10D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.04D-03 8.38D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.46D-05 7.24D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.02D-07 4.69D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.66D-09 4.30D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-11 3.91D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-13 2.78D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 9.94D-15 7.31D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.29D-16 2.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 9.50D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 19:44:41 2021, MaxMem=  4294967296 cpu:     19952.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42336-102.75096 -39.82453 -34.89438 -34.87614
 Alpha  occ. eigenvalues --  -34.85423 -19.80018 -19.79273 -19.75463 -19.74239
 Alpha  occ. eigenvalues --  -14.88185 -14.87990 -10.79204 -10.78309 -10.68570
 Alpha  occ. eigenvalues --  -10.68197 -10.61585 -10.61186  -9.82874  -7.47952
 Alpha  occ. eigenvalues --   -7.47628  -7.47611  -4.80610  -3.26711  -3.23122
 Alpha  occ. eigenvalues --   -3.18700  -1.31861  -1.30887  -1.22575  -1.21550
 Alpha  occ. eigenvalues --   -1.09108  -1.08768  -0.91112  -0.90651  -0.86913
 Alpha  occ. eigenvalues --   -0.80141  -0.79546  -0.76756  -0.75814  -0.66523
 Alpha  occ. eigenvalues --   -0.65151  -0.64405  -0.63894  -0.62623  -0.61768
 Alpha  occ. eigenvalues --   -0.60907  -0.60217  -0.59099  -0.58385  -0.57461
 Alpha  occ. eigenvalues --   -0.55857  -0.54538  -0.54034  -0.53948  -0.52069
 Alpha  occ. eigenvalues --   -0.51343  -0.49403  -0.48804  -0.48196  -0.47750
 Alpha  occ. eigenvalues --   -0.46888  -0.46387  -0.44481  -0.43783  -0.43143
 Alpha  occ. eigenvalues --   -0.42785  -0.41149  -0.39881  -0.34927  -0.34575
 Alpha  occ. eigenvalues --   -0.34343
 Alpha virt. eigenvalues --   -0.00408   0.00522   0.00936   0.01642   0.02156
 Alpha virt. eigenvalues --    0.02413   0.03341   0.03678   0.04069   0.05342
 Alpha virt. eigenvalues --    0.05734   0.05833   0.06039   0.06833   0.06888
 Alpha virt. eigenvalues --    0.07278   0.07929   0.09116   0.09474   0.09710
 Alpha virt. eigenvalues --    0.10211   0.10431   0.10994   0.11254   0.11624
 Alpha virt. eigenvalues --    0.12291   0.12479   0.12969   0.13339   0.13961
 Alpha virt. eigenvalues --    0.14594   0.14615   0.14878   0.15714   0.15809
 Alpha virt. eigenvalues --    0.16114   0.16327   0.16733   0.16910   0.17935
 Alpha virt. eigenvalues --    0.18107   0.18426   0.18579   0.18930   0.19340
 Alpha virt. eigenvalues --    0.20238   0.20509   0.20794   0.21888   0.22653
 Alpha virt. eigenvalues --    0.22848   0.23094   0.23395   0.23942   0.24867
 Alpha virt. eigenvalues --    0.25189   0.25678   0.26338   0.26903   0.27151
 Alpha virt. eigenvalues --    0.27382   0.27612   0.27858   0.28549   0.29160
 Alpha virt. eigenvalues --    0.29767   0.30356   0.30700   0.31014   0.31793
 Alpha virt. eigenvalues --    0.32359   0.33074   0.33251   0.33690   0.33938
 Alpha virt. eigenvalues --    0.34432   0.35000   0.35893   0.36644   0.37277
 Alpha virt. eigenvalues --    0.38186   0.38605   0.38691   0.39827   0.40142
 Alpha virt. eigenvalues --    0.41228   0.42406   0.43277   0.44094   0.45901
 Alpha virt. eigenvalues --    0.46073   0.46597   0.47225   0.47794   0.48224
 Alpha virt. eigenvalues --    0.48600   0.51222   0.51446   0.53913   0.54066
 Alpha virt. eigenvalues --    0.55402   0.58255   0.59135   0.60303   0.60746
 Alpha virt. eigenvalues --    0.62232   0.64542   0.72392   0.73787   0.74888
 Alpha virt. eigenvalues --    0.76291   0.76338   0.78203   0.78806   0.79685
 Alpha virt. eigenvalues --    0.80029   0.81859   0.82920   0.84018   0.84746
 Alpha virt. eigenvalues --    0.85356   0.85991   0.87598   0.88651   0.90014
 Alpha virt. eigenvalues --    0.92301   0.93787   0.94981   0.97201   1.00039
 Alpha virt. eigenvalues --    1.00889   1.02069   1.03881   1.04940   1.06210
 Alpha virt. eigenvalues --    1.07526   1.07906   1.08472   1.08834   1.10111
 Alpha virt. eigenvalues --    1.11228   1.11579   1.12281   1.13629   1.13987
 Alpha virt. eigenvalues --    1.15173   1.15957   1.16920   1.19849   1.20453
 Alpha virt. eigenvalues --    1.22143   1.22895   1.24233   1.24888   1.26693
 Alpha virt. eigenvalues --    1.27456   1.27968   1.29754   1.30275   1.31040
 Alpha virt. eigenvalues --    1.32316   1.35118   1.36292   1.38685   1.40208
 Alpha virt. eigenvalues --    1.42729   1.43486   1.44038   1.45827   1.46186
 Alpha virt. eigenvalues --    1.47983   1.48990   1.52420   1.54075   1.55554
 Alpha virt. eigenvalues --    1.56146   1.59578   1.60923   1.62868   1.63400
 Alpha virt. eigenvalues --    1.65980   1.67344   1.68193   1.71456   1.72444
 Alpha virt. eigenvalues --    1.75941   1.78222   1.81328   1.83052   1.84354
 Alpha virt. eigenvalues --    1.86516   1.88880   1.90303   1.91545   1.92460
 Alpha virt. eigenvalues --    1.93937   1.95634   1.97108   1.98218   1.98777
 Alpha virt. eigenvalues --    2.01100   2.03597   2.03829   2.04164   2.04683
 Alpha virt. eigenvalues --    2.08587   2.09007   2.12426   2.13186   2.14303
 Alpha virt. eigenvalues --    2.15184   2.16027   2.19359   2.19701   2.20570
 Alpha virt. eigenvalues --    2.22532   2.24796   2.25211   2.26037   2.27194
 Alpha virt. eigenvalues --    2.31566   2.33314   2.37464   2.37884   2.39162
 Alpha virt. eigenvalues --    2.41032   2.43103   2.43545   2.45375   2.45482
 Alpha virt. eigenvalues --    2.47632   2.48391   2.48816   2.49728   2.50424
 Alpha virt. eigenvalues --    2.51742   2.52283   2.53969   2.55125   2.56586
 Alpha virt. eigenvalues --    2.57788   2.58754   2.61202   2.63857   2.65185
 Alpha virt. eigenvalues --    2.66900   2.68140   2.69213   2.71569   2.73851
 Alpha virt. eigenvalues --    2.75007   2.76086   2.77025   2.78071   2.80598
 Alpha virt. eigenvalues --    2.81911   2.83638   2.84558   2.85245   2.85886
 Alpha virt. eigenvalues --    2.86499   2.87523   2.89986   2.90876   2.91414
 Alpha virt. eigenvalues --    2.92572   2.99504   3.00703   3.01544   3.03402
 Alpha virt. eigenvalues --    3.04070   3.06992   3.08309   3.10132   3.10751
 Alpha virt. eigenvalues --    3.17373   3.18921   3.23222   3.24012   3.35473
 Alpha virt. eigenvalues --    3.36662   3.41058   3.41580   3.49024   3.51577
 Alpha virt. eigenvalues --    3.52133   3.52635   3.60794   3.61378   3.63375
 Alpha virt. eigenvalues --    3.64073   3.67026   3.67979   3.72828   3.73691
 Alpha virt. eigenvalues --    4.02345   4.11338   4.18029   4.49099   4.52110
 Alpha virt. eigenvalues --    4.54246   4.60412   4.65235   4.66450   4.67745
 Alpha virt. eigenvalues --    4.72423   4.80663   4.82234   4.92098   4.92879
 Alpha virt. eigenvalues --    5.03489  40.95410
  Beta  occ. eigenvalues -- -325.42294-102.75022 -39.79604 -34.85438 -34.84909
  Beta  occ. eigenvalues --  -34.84497 -19.80017 -19.79274 -19.75340 -19.74216
  Beta  occ. eigenvalues --  -14.87981 -14.87790 -10.79205 -10.78306 -10.68574
  Beta  occ. eigenvalues --  -10.68203 -10.61586 -10.61186  -9.82802  -7.47705
  Beta  occ. eigenvalues --   -7.47585  -7.47569  -4.74140  -3.16265  -3.15564
  Beta  occ. eigenvalues --   -3.14822  -1.31791  -1.30874  -1.22404  -1.21516
  Beta  occ. eigenvalues --   -1.08752  -1.08434  -0.91010  -0.90559  -0.86328
  Beta  occ. eigenvalues --   -0.80105  -0.79529  -0.76607  -0.75770  -0.65378
  Beta  occ. eigenvalues --   -0.64734  -0.64235  -0.63700  -0.61923  -0.61047
  Beta  occ. eigenvalues --   -0.59847  -0.58766  -0.58232  -0.57377  -0.54306
  Beta  occ. eigenvalues --   -0.52768  -0.52187  -0.51811  -0.50935  -0.50852
  Beta  occ. eigenvalues --   -0.49177  -0.48608  -0.48199  -0.47430  -0.46845
  Beta  occ. eigenvalues --   -0.46472  -0.44769  -0.43936  -0.43332  -0.42256
  Beta  occ. eigenvalues --   -0.41712  -0.39761  -0.37428  -0.34334  -0.34102
  Beta virt. eigenvalues --   -0.04507  -0.00324   0.00545   0.00950   0.01650
  Beta virt. eigenvalues --    0.02162   0.02425   0.03355   0.03687   0.04082
  Beta virt. eigenvalues --    0.05403   0.05764   0.05877   0.06067   0.06840
  Beta virt. eigenvalues --    0.06894   0.07342   0.07936   0.09134   0.09497
  Beta virt. eigenvalues --    0.09742   0.10221   0.10528   0.11022   0.11266
  Beta virt. eigenvalues --    0.11672   0.12305   0.12508   0.13033   0.13363
  Beta virt. eigenvalues --    0.13975   0.14610   0.14700   0.14892   0.15728
  Beta virt. eigenvalues --    0.15945   0.16256   0.16344   0.16752   0.16951
  Beta virt. eigenvalues --    0.17939   0.18138   0.18453   0.18595   0.18938
  Beta virt. eigenvalues --    0.19363   0.20257   0.20552   0.20836   0.21929
  Beta virt. eigenvalues --    0.22703   0.23004   0.23126   0.23432   0.23967
  Beta virt. eigenvalues --    0.24918   0.25238   0.25805   0.26370   0.26954
  Beta virt. eigenvalues --    0.27210   0.27422   0.27639   0.27890   0.28580
  Beta virt. eigenvalues --    0.29288   0.29891   0.30444   0.30742   0.31113
  Beta virt. eigenvalues --    0.31830   0.32383   0.33105   0.33278   0.33743
  Beta virt. eigenvalues --    0.33987   0.34502   0.35019   0.35909   0.36673
  Beta virt. eigenvalues --    0.37345   0.38211   0.38695   0.38769   0.39911
  Beta virt. eigenvalues --    0.40253   0.41447   0.42460   0.43310   0.44149
  Beta virt. eigenvalues --    0.45968   0.46116   0.46626   0.47282   0.47875
  Beta virt. eigenvalues --    0.48246   0.48674   0.51259   0.51502   0.54010
  Beta virt. eigenvalues --    0.54141   0.55618   0.58359   0.59291   0.60443
  Beta virt. eigenvalues --    0.61001   0.62524   0.64825   0.72632   0.73808
  Beta virt. eigenvalues --    0.75125   0.76350   0.76425   0.78304   0.78887
  Beta virt. eigenvalues --    0.79718   0.80074   0.81951   0.82986   0.84279
  Beta virt. eigenvalues --    0.84762   0.85418   0.86244   0.87752   0.88684
  Beta virt. eigenvalues --    0.90240   0.92418   0.93850   0.95132   0.97354
  Beta virt. eigenvalues --    1.00075   1.00984   1.02129   1.03972   1.05156
  Beta virt. eigenvalues --    1.06406   1.07593   1.08095   1.08666   1.08991
  Beta virt. eigenvalues --    1.10206   1.11415   1.11765   1.12340   1.13730
  Beta virt. eigenvalues --    1.14146   1.15279   1.16141   1.17137   1.20003
  Beta virt. eigenvalues --    1.20594   1.22311   1.22957   1.24312   1.24941
  Beta virt. eigenvalues --    1.26736   1.27536   1.28079   1.29827   1.30427
  Beta virt. eigenvalues --    1.31110   1.32388   1.35447   1.36334   1.38835
  Beta virt. eigenvalues --    1.40329   1.42768   1.43566   1.44132   1.45895
  Beta virt. eigenvalues --    1.46263   1.48050   1.49042   1.52499   1.54109
  Beta virt. eigenvalues --    1.55706   1.56210   1.59792   1.60999   1.62910
  Beta virt. eigenvalues --    1.63548   1.66119   1.67445   1.68273   1.71594
  Beta virt. eigenvalues --    1.72535   1.76375   1.78551   1.81427   1.83162
  Beta virt. eigenvalues --    1.84422   1.86597   1.89009   1.90590   1.91612
  Beta virt. eigenvalues --    1.92511   1.94039   1.95800   1.97147   1.98337
  Beta virt. eigenvalues --    1.98883   2.01137   2.03717   2.03969   2.04238
  Beta virt. eigenvalues --    2.04884   2.08690   2.09126   2.12506   2.13310
  Beta virt. eigenvalues --    2.14472   2.15254   2.16137   2.19588   2.19994
  Beta virt. eigenvalues --    2.20695   2.22854   2.24834   2.25256   2.26118
  Beta virt. eigenvalues --    2.27387   2.32156   2.33656   2.37770   2.38045
  Beta virt. eigenvalues --    2.39594   2.41433   2.43433   2.43802   2.45536
  Beta virt. eigenvalues --    2.46273   2.47787   2.48475   2.48933   2.49933
  Beta virt. eigenvalues --    2.50508   2.52014   2.52538   2.54093   2.55572
  Beta virt. eigenvalues --    2.57066   2.57984   2.59272   2.61612   2.64522
  Beta virt. eigenvalues --    2.66017   2.67124   2.68946   2.69280   2.71700
  Beta virt. eigenvalues --    2.74112   2.75302   2.76266   2.77302   2.78425
  Beta virt. eigenvalues --    2.80740   2.82198   2.83717   2.84701   2.85328
  Beta virt. eigenvalues --    2.86007   2.86646   2.87963   2.90478   2.91290
  Beta virt. eigenvalues --    2.92355   2.95264   3.00663   3.00811   3.01703
  Beta virt. eigenvalues --    3.04060   3.04703   3.07038   3.08392   3.10329
  Beta virt. eigenvalues --    3.10974   3.17484   3.18969   3.23280   3.24053
  Beta virt. eigenvalues --    3.35530   3.36703   3.41063   3.41583   3.49087
  Beta virt. eigenvalues --    3.51678   3.52202   3.52776   3.60796   3.61384
  Beta virt. eigenvalues --    3.63392   3.64093   3.67052   3.68009   3.72918
  Beta virt. eigenvalues --    3.73765   4.03024   4.12909   4.19756   4.49143
  Beta virt. eigenvalues --    4.52222   4.54299   4.60560   4.65259   4.66569
  Beta virt. eigenvalues --    4.67772   4.72463   4.80781   4.82331   4.92144
  Beta virt. eigenvalues --    4.92931   5.03567  40.97315
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.593944  -0.744605   0.213718  -0.036250   0.011950   0.008908
     2  C   -0.744605   7.331814  -0.659186   0.031218  -0.079860  -0.104003
     3  C    0.213718  -0.659186   5.679590   0.352021   0.441258   0.451558
     4  H   -0.036250   0.031218   0.352021   0.554928  -0.048033  -0.045177
     5  H    0.011950  -0.079860   0.441258  -0.048033   0.510097  -0.013585
     6  H    0.008908  -0.104003   0.451558  -0.045177  -0.013585   0.521537
     7  N    0.141863  -0.267330   0.129015   0.000931  -0.006929   0.016920
     8  H   -0.160279   0.618898  -0.102426   0.023064  -0.018719  -0.015234
     9  H    0.025410  -0.034467  -0.007924   0.001378   0.000714  -0.001600
    10  H    0.003971  -0.073400   0.023054  -0.001498   0.002041   0.001473
    11  O    0.323796  -0.094927   0.006667  -0.003996   0.000261   0.010223
    12  H   -0.028969   0.027942  -0.004794  -0.000002   0.002679   0.000710
    13  O    0.346824  -0.032630  -0.031017   0.008651  -0.000965  -0.001148
    14  H   -0.000037  -0.002137   0.000256   0.000150  -0.000022   0.000004
    15  C    0.002822   0.012029  -0.003370  -0.000185  -0.000078   0.000011
    16  O    0.007436  -0.005170   0.001964   0.001192  -0.000205  -0.000158
    17  H   -0.003895   0.006332  -0.001914   0.000743  -0.000229  -0.000051
    18  H    0.000538   0.000016   0.000002  -0.000057   0.000026  -0.000001
    19  H    0.000407   0.000213   0.000014  -0.000008   0.000006   0.000000
    20  C    0.055090  -0.012648  -0.002351  -0.000619   0.000380  -0.000161
    21  H    0.010672   0.000895  -0.002290   0.000675   0.000242  -0.000271
    22  N    0.061853   0.002893  -0.010186  -0.000229  -0.000317   0.000094
    23  C   -0.013562  -0.049546   0.018035  -0.001633   0.000359   0.000383
    24  H    0.001345  -0.000613   0.000041   0.000000   0.000010  -0.000004
    25  O    0.002619   0.000009   0.000018   0.000035  -0.000001  -0.000004
    26  H   -0.004522  -0.001137   0.000581   0.000035  -0.000027   0.000020
    27  Cu  -0.503940   0.222361  -0.015056  -0.022073   0.010616   0.001857
    28  Cl  -0.027282  -0.021875   0.017207  -0.005412   0.000709   0.000063
               7          8          9         10         11         12
     1  C    0.141863  -0.160279   0.025410   0.003971   0.323796  -0.028969
     2  C   -0.267330   0.618898  -0.034467  -0.073400  -0.094927   0.027942
     3  C    0.129015  -0.102426  -0.007924   0.023054   0.006667  -0.004794
     4  H    0.000931   0.023064   0.001378  -0.001498  -0.003996  -0.000002
     5  H   -0.006929  -0.018719   0.000714   0.002041   0.000261   0.002679
     6  H    0.016920  -0.015234  -0.001600   0.001473   0.010223   0.000710
     7  N    7.251481  -0.105404   0.346215   0.336470   0.008908   0.005257
     8  H   -0.105404   0.538565  -0.007346   0.000881   0.001625  -0.010127
     9  H    0.346215  -0.007346   0.337256  -0.022852  -0.000412   0.002296
    10  H    0.336470   0.000881  -0.022852   0.332783  -0.000158  -0.000993
    11  O    0.008908   0.001625  -0.000412  -0.000158   8.034094   0.222875
    12  H    0.005257  -0.010127   0.002296  -0.000993   0.222875   0.344074
    13  O    0.024971   0.007755   0.006058   0.000050  -0.067254   0.008349
    14  H    0.002115  -0.000049   0.000892   0.000566   0.000015   0.000012
    15  C   -0.009749   0.000356  -0.001806  -0.001349   0.000031   0.000065
    16  O    0.010483   0.000323  -0.002390   0.000697   0.000649   0.000356
    17  H   -0.003045   0.000468  -0.000537  -0.000344   0.000085  -0.000100
    18  H   -0.000172  -0.000038   0.000137  -0.000204  -0.000001   0.000013
    19  H    0.000443   0.000002  -0.000112  -0.000075  -0.000003   0.000000
    20  C    0.015718  -0.003457   0.007223  -0.001480   0.002006   0.001546
    21  H    0.000972  -0.000227   0.001268  -0.000302  -0.001249   0.000613
    22  N    0.000077  -0.000304  -0.000556  -0.000253   0.000386   0.000413
    23  C    0.018522  -0.002388   0.001611   0.005787   0.000423  -0.000532
    24  H    0.000060  -0.000108   0.000407  -0.000065   0.000043   0.000041
    25  O    0.000234  -0.000015  -0.000835   0.000025   0.000019   0.000041
    26  H    0.000991   0.000090  -0.000290   0.000427  -0.000038  -0.000121
    27  Cu  -0.316736   0.023392  -0.070150   0.008610  -0.029751  -0.014518
    28  Cl  -0.001624  -0.001845  -0.003222   0.006992  -0.000633  -0.000215
              13         14         15         16         17         18
     1  C    0.346824  -0.000037   0.002822   0.007436  -0.003895   0.000538
     2  C   -0.032630  -0.002137   0.012029  -0.005170   0.006332   0.000016
     3  C   -0.031017   0.000256  -0.003370   0.001964  -0.001914   0.000002
     4  H    0.008651   0.000150  -0.000185   0.001192   0.000743  -0.000057
     5  H   -0.000965  -0.000022  -0.000078  -0.000205  -0.000229   0.000026
     6  H   -0.001148   0.000004   0.000011  -0.000158  -0.000051  -0.000001
     7  N    0.024971   0.002115  -0.009749   0.010483  -0.003045  -0.000172
     8  H    0.007755  -0.000049   0.000356   0.000323   0.000468  -0.000038
     9  H    0.006058   0.000892  -0.001806  -0.002390  -0.000537   0.000137
    10  H    0.000050   0.000566  -0.001349   0.000697  -0.000344  -0.000204
    11  O   -0.067254   0.000015   0.000031   0.000649   0.000085  -0.000001
    12  H    0.008349   0.000012   0.000065   0.000356  -0.000100   0.000013
    13  O    7.985328   0.001148   0.003941  -0.022919  -0.001959  -0.000048
    14  H    0.001148   0.540626   0.356683   0.007156  -0.000071  -0.045408
    15  C    0.003941   0.356683   5.654070  -0.033040   0.021274   0.432906
    16  O   -0.022919   0.007156  -0.033040   8.070585   0.004069  -0.000857
    17  H   -0.001959  -0.000071   0.021274   0.004069   0.336854   0.001288
    18  H   -0.000048  -0.045408   0.432906  -0.000857   0.001288   0.516172
    19  H   -0.000098  -0.044344   0.455920  -0.002715   0.000822  -0.014667
    20  C    0.001271  -0.045056   0.246693   0.411407   0.003130   0.010779
    21  H    0.001731   0.000637  -0.005169   0.002901  -0.021798   0.000771
    22  N    0.010402  -0.009985   0.175212   0.021159   0.361079  -0.005282
    23  C    0.001819   0.043440  -0.664591  -0.050860  -0.080489  -0.067719
    24  H    0.000388   0.000285  -0.006105   0.011344  -0.000688   0.002976
    25  O    0.000599  -0.003336  -0.000748  -0.079146  -0.000610  -0.000288
    26  H    0.000396   0.022790  -0.097445   0.005975   0.002173  -0.018464
    27  Cu   0.182399  -0.016401  -0.060457   0.113584  -0.003058  -0.000143
    28  Cl  -0.002116  -0.004784   0.015818  -0.018458   0.001753   0.002555
              19         20         21         22         23         24
     1  C    0.000407   0.055090   0.010672   0.061853  -0.013562   0.001345
     2  C    0.000213  -0.012648   0.000895   0.002893  -0.049546  -0.000613
     3  C    0.000014  -0.002351  -0.002290  -0.010186   0.018035   0.000041
     4  H   -0.000008  -0.000619   0.000675  -0.000229  -0.001633   0.000000
     5  H    0.000006   0.000380   0.000242  -0.000317   0.000359   0.000010
     6  H    0.000000  -0.000161  -0.000271   0.000094   0.000383  -0.000004
     7  N    0.000443   0.015718   0.000972   0.000077   0.018522   0.000060
     8  H    0.000002  -0.003457  -0.000227  -0.000304  -0.002388  -0.000108
     9  H   -0.000112   0.007223   0.001268  -0.000556   0.001611   0.000407
    10  H   -0.000075  -0.001480  -0.000302  -0.000253   0.005787  -0.000065
    11  O   -0.000003   0.002006  -0.001249   0.000386   0.000423   0.000043
    12  H    0.000000   0.001546   0.000613   0.000413  -0.000532   0.000041
    13  O   -0.000098   0.001271   0.001731   0.010402   0.001819   0.000388
    14  H   -0.044344  -0.045056   0.000637  -0.009985   0.043440   0.000285
    15  C    0.455920   0.246693  -0.005169   0.175212  -0.664591  -0.006105
    16  O   -0.002715   0.411407   0.002901   0.021159  -0.050860   0.011344
    17  H    0.000822   0.003130  -0.021798   0.361079  -0.080489  -0.000688
    18  H   -0.014667   0.010779   0.000771  -0.005282  -0.067719   0.002976
    19  H    0.528747   0.013491  -0.001134   0.016680  -0.117532  -0.000895
    20  C    0.013491   5.452624   0.021899   0.193919  -0.754876  -0.037537
    21  H   -0.001134   0.021899   0.337694   0.336481  -0.046990   0.002106
    22  N    0.016680   0.193919   0.336481   7.286906  -0.390156   0.006043
    23  C   -0.117532  -0.754876  -0.046990  -0.390156   7.502652   0.035095
    24  H   -0.000895  -0.037537   0.002106   0.006043   0.035095   0.351716
    25  O    0.011760   0.294426   0.000098   0.005687  -0.090621   0.220253
    26  H   -0.016020  -0.161609  -0.008401  -0.124302   0.619761  -0.010851
    27  Cu   0.009828  -0.364077  -0.047203  -0.392042   0.197116  -0.012316
    28  Cl  -0.001528  -0.012299   0.004386  -0.026138  -0.043906  -0.000096
              25         26         27         28
     1  C    0.002619  -0.004522  -0.503940  -0.027282
     2  C    0.000009  -0.001137   0.222361  -0.021875
     3  C    0.000018   0.000581  -0.015056   0.017207
     4  H    0.000035   0.000035  -0.022073  -0.005412
     5  H   -0.000001  -0.000027   0.010616   0.000709
     6  H   -0.000004   0.000020   0.001857   0.000063
     7  N    0.000234   0.000991  -0.316736  -0.001624
     8  H   -0.000015   0.000090   0.023392  -0.001845
     9  H   -0.000835  -0.000290  -0.070150  -0.003222
    10  H    0.000025   0.000427   0.008610   0.006992
    11  O    0.000019  -0.000038  -0.029751  -0.000633
    12  H    0.000041  -0.000121  -0.014518  -0.000215
    13  O    0.000599   0.000396   0.182399  -0.002116
    14  H   -0.003336   0.022790  -0.016401  -0.004784
    15  C   -0.000748  -0.097445  -0.060457   0.015818
    16  O   -0.079146   0.005975   0.113584  -0.018458
    17  H   -0.000610   0.002173  -0.003058   0.001753
    18  H   -0.000288  -0.018464  -0.000143   0.002555
    19  H    0.011760  -0.016020   0.009828  -0.001528
    20  C    0.294426  -0.161609  -0.364077  -0.012299
    21  H    0.000098  -0.008401  -0.047203   0.004386
    22  N    0.005687  -0.124302  -0.392042  -0.026138
    23  C   -0.090621   0.619761   0.197116  -0.043906
    24  H    0.220253  -0.010851  -0.012316  -0.000096
    25  O    8.070717   0.006074  -0.012023  -0.002079
    26  H    0.006074   0.545908   0.035444  -0.002182
    27  Cu  -0.012023   0.035444  29.768768   0.182023
    28  Cl  -0.002079  -0.002182   0.182023  17.446121
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.025792   0.017911  -0.000359   0.000673  -0.000958   0.000012
     2  C    0.017911   0.006673  -0.009698   0.001948  -0.001979  -0.001378
     3  C   -0.000359  -0.009698   0.003466  -0.001846   0.001976   0.001114
     4  H    0.000673   0.001948  -0.001846   0.000063  -0.000129  -0.000042
     5  H   -0.000958  -0.001979   0.001976  -0.000129  -0.000106   0.000127
     6  H    0.000012  -0.001378   0.001114  -0.000042   0.000127  -0.000005
     7  N   -0.013105  -0.002451   0.002525   0.000344   0.000137   0.000146
     8  H    0.002918   0.004237  -0.003529   0.000116  -0.000088  -0.000157
     9  H   -0.002234  -0.000927   0.001567   0.000043  -0.000057   0.000000
    10  H    0.001481  -0.001228   0.000325  -0.000117   0.000153   0.000016
    11  O   -0.000186  -0.005245   0.003271  -0.000222   0.000146   0.000141
    12  H    0.000595   0.001415  -0.001164   0.000060  -0.000054  -0.000068
    13  O    0.005311  -0.013452   0.006686  -0.000703   0.000415   0.000075
    14  H    0.000063   0.000042  -0.000046   0.000013  -0.000001  -0.000003
    15  C    0.001081  -0.000475   0.000098  -0.000038   0.000031   0.000001
    16  O    0.002098  -0.002511   0.000710  -0.000202   0.000082   0.000030
    17  H    0.000678  -0.000371   0.000062  -0.000075   0.000016   0.000011
    18  H   -0.000058  -0.000014   0.000025  -0.000001   0.000000   0.000000
    19  H    0.000005  -0.000036   0.000011  -0.000004   0.000000   0.000000
    20  C   -0.005461   0.003998  -0.000246   0.000169  -0.000073   0.000006
    21  H   -0.001637   0.000437   0.000321  -0.000050  -0.000012   0.000018
    22  N   -0.003807   0.005941  -0.002009   0.000640  -0.000161  -0.000039
    23  C    0.001658  -0.001670  -0.000128   0.000015  -0.000028  -0.000015
    24  H   -0.000061   0.000052  -0.000010   0.000002  -0.000001   0.000000
    25  O    0.000187  -0.000092   0.000000  -0.000003   0.000001   0.000000
    26  H    0.000260  -0.000299   0.000043  -0.000012   0.000002   0.000001
    27  Cu   0.015361  -0.000118  -0.004675  -0.000257   0.000303  -0.000110
    28  Cl   0.001133  -0.002382   0.000945   0.000008   0.000249  -0.000001
               7          8          9         10         11         12
     1  C   -0.013105   0.002918  -0.002234   0.001481  -0.000186   0.000595
     2  C   -0.002451   0.004237  -0.000927  -0.001228  -0.005245   0.001415
     3  C    0.002525  -0.003529   0.001567   0.000325   0.003271  -0.001164
     4  H    0.000344   0.000116   0.000043  -0.000117  -0.000222   0.000060
     5  H    0.000137  -0.000088  -0.000057   0.000153   0.000146  -0.000054
     6  H    0.000146  -0.000157   0.000000   0.000016   0.000141  -0.000068
     7  N    0.136708  -0.002480  -0.003183  -0.002080   0.000894  -0.000300
     8  H   -0.002480   0.002893   0.000155  -0.000350  -0.000677   0.000296
     9  H   -0.003183   0.000155  -0.002945   0.000545   0.000075  -0.000037
    10  H   -0.002080  -0.000350   0.000545  -0.002731   0.000044  -0.000012
    11  O    0.000894  -0.000677   0.000075   0.000044   0.002658  -0.001077
    12  H   -0.000300   0.000296  -0.000037  -0.000012  -0.001077   0.001071
    13  O   -0.014055  -0.000966   0.000379   0.000207   0.001059  -0.000089
    14  H    0.000393  -0.000005  -0.000039  -0.000067  -0.000004  -0.000001
    15  C   -0.000658   0.000006   0.000293   0.000049   0.000008   0.000005
    16  O   -0.005185  -0.000168   0.000890   0.000107   0.000077  -0.000001
    17  H    0.000161  -0.000024   0.000075  -0.000033  -0.000011   0.000000
    18  H   -0.000146   0.000002  -0.000009   0.000016   0.000003   0.000000
    19  H   -0.000073  -0.000001   0.000013   0.000011   0.000001   0.000000
    20  C   -0.001481   0.000351  -0.001115   0.000310   0.000046  -0.000032
    21  H   -0.001253   0.000038  -0.000081   0.000088   0.000121  -0.000018
    22  N    0.007747   0.000323  -0.000786  -0.000197  -0.000165  -0.000031
    23  C    0.003544  -0.000246   0.000088  -0.000327  -0.000123   0.000010
    24  H    0.000006   0.000003  -0.000018  -0.000002  -0.000001   0.000000
    25  O   -0.000038  -0.000006   0.000065   0.000000   0.000000   0.000001
    26  H    0.000205  -0.000019   0.000024  -0.000022  -0.000004  -0.000001
    27  Cu  -0.023644  -0.000555   0.003967   0.000820  -0.001764   0.000396
    28  Cl  -0.007267  -0.000143   0.000327  -0.000174   0.000007   0.000036
              13         14         15         16         17         18
     1  C    0.005311   0.000063   0.001081   0.002098   0.000678  -0.000058
     2  C   -0.013452   0.000042  -0.000475  -0.002511  -0.000371  -0.000014
     3  C    0.006686  -0.000046   0.000098   0.000710   0.000062   0.000025
     4  H   -0.000703   0.000013  -0.000038  -0.000202  -0.000075  -0.000001
     5  H    0.000415  -0.000001   0.000031   0.000082   0.000016   0.000000
     6  H    0.000075  -0.000003   0.000001   0.000030   0.000011   0.000000
     7  N   -0.014055   0.000393  -0.000658  -0.005185   0.000161  -0.000146
     8  H   -0.000966  -0.000005   0.000006  -0.000168  -0.000024   0.000002
     9  H    0.000379  -0.000039   0.000293   0.000890   0.000075  -0.000009
    10  H    0.000207  -0.000067   0.000049   0.000107  -0.000033   0.000016
    11  O    0.001059  -0.000004   0.000008   0.000077  -0.000011   0.000003
    12  H   -0.000089  -0.000001   0.000005  -0.000001   0.000000   0.000000
    13  O    0.060658  -0.000305   0.001453   0.005554   0.000140   0.000138
    14  H   -0.000305  -0.000201  -0.001217  -0.000367  -0.000120  -0.000026
    15  C    0.001453  -0.001217  -0.002333   0.002243  -0.000021   0.001483
    16  O    0.005554  -0.000367   0.002243   0.012172  -0.000248   0.000276
    17  H    0.000140  -0.000120  -0.000021  -0.000248  -0.003098   0.000194
    18  H    0.000138  -0.000026   0.001483   0.000276   0.000194  -0.000129
    19  H    0.000069   0.000004   0.001500   0.000136   0.000042   0.000077
    20  C   -0.000577   0.001501  -0.000382   0.003191   0.001443  -0.001126
    21  H    0.001884   0.000057   0.002243   0.000646   0.000680  -0.000053
    22  N   -0.014367   0.000433   0.000771  -0.007110  -0.002235   0.000336
    23  C   -0.004714   0.000679  -0.003957  -0.005835  -0.001010  -0.001433
    24  H   -0.000061   0.000028  -0.000803  -0.000094   0.000005  -0.000049
    25  O    0.000124  -0.000064   0.001383   0.000428   0.000007   0.000075
    26  H   -0.000199  -0.000085  -0.002901  -0.000660  -0.000425   0.000042
    27  Cu  -0.021023  -0.000395   0.000737  -0.007361   0.001365   0.000148
    28  Cl   0.002309   0.000283  -0.000524   0.001693  -0.000246   0.000159
              19         20         21         22         23         24
     1  C    0.000005  -0.005461  -0.001637  -0.003807   0.001658  -0.000061
     2  C   -0.000036   0.003998   0.000437   0.005941  -0.001670   0.000052
     3  C    0.000011  -0.000246   0.000321  -0.002009  -0.000128  -0.000010
     4  H   -0.000004   0.000169  -0.000050   0.000640   0.000015   0.000002
     5  H    0.000000  -0.000073  -0.000012  -0.000161  -0.000028  -0.000001
     6  H    0.000000   0.000006   0.000018  -0.000039  -0.000015   0.000000
     7  N   -0.000073  -0.001481  -0.001253   0.007747   0.003544   0.000006
     8  H   -0.000001   0.000351   0.000038   0.000323  -0.000246   0.000003
     9  H    0.000013  -0.001115  -0.000081  -0.000786   0.000088  -0.000018
    10  H    0.000011   0.000310   0.000088  -0.000197  -0.000327  -0.000002
    11  O    0.000001   0.000046   0.000121  -0.000165  -0.000123  -0.000001
    12  H    0.000000  -0.000032  -0.000018  -0.000031   0.000010   0.000000
    13  O    0.000069  -0.000577   0.001884  -0.014367  -0.004714  -0.000061
    14  H    0.000004   0.001501   0.000057   0.000433   0.000679   0.000028
    15  C    0.001500  -0.000382   0.002243   0.000771  -0.003957  -0.000803
    16  O    0.000136   0.003191   0.000646  -0.007110  -0.005835  -0.000094
    17  H    0.000042   0.001443   0.000680  -0.002235  -0.001010   0.000005
    18  H    0.000077  -0.001126  -0.000053   0.000336  -0.001433  -0.000049
    19  H   -0.000021  -0.000544  -0.000018   0.000088  -0.001350  -0.000085
    20  C   -0.000544  -0.020444  -0.002794  -0.004462   0.014992   0.000081
    21  H   -0.000018  -0.002794  -0.002495  -0.002841  -0.001751  -0.000048
    22  N    0.000088  -0.004462  -0.002841   0.139332  -0.005807  -0.000217
    23  C   -0.001350   0.014992  -0.001751  -0.005807   0.003921   0.001258
    24  H   -0.000085   0.000081  -0.000048  -0.000217   0.001258   0.000501
    25  O    0.000067   0.001060   0.000083   0.000772  -0.002755  -0.000382
    26  H   -0.000077   0.003400   0.000165  -0.002877   0.003397   0.000242
    27  Cu  -0.000076   0.010120   0.002915  -0.020042  -0.003122   0.000052
    28  Cl   0.000087  -0.001612   0.000632  -0.010987   0.000140   0.000011
              25         26         27         28
     1  C    0.000187   0.000260   0.015361   0.001133
     2  C   -0.000092  -0.000299  -0.000118  -0.002382
     3  C    0.000000   0.000043  -0.004675   0.000945
     4  H   -0.000003  -0.000012  -0.000257   0.000008
     5  H    0.000001   0.000002   0.000303   0.000249
     6  H    0.000000   0.000001  -0.000110  -0.000001
     7  N   -0.000038   0.000205  -0.023644  -0.007267
     8  H   -0.000006  -0.000019  -0.000555  -0.000143
     9  H    0.000065   0.000024   0.003967   0.000327
    10  H    0.000000  -0.000022   0.000820  -0.000174
    11  O    0.000000  -0.000004  -0.001764   0.000007
    12  H    0.000001  -0.000001   0.000396   0.000036
    13  O    0.000124  -0.000199  -0.021023   0.002309
    14  H   -0.000064  -0.000085  -0.000395   0.000283
    15  C    0.001383  -0.002901   0.000737  -0.000524
    16  O    0.000428  -0.000660  -0.007361   0.001693
    17  H    0.000007  -0.000425   0.001365  -0.000246
    18  H    0.000075   0.000042   0.000148   0.000159
    19  H    0.000067  -0.000077  -0.000076   0.000087
    20  C    0.001060   0.003400   0.010120  -0.001612
    21  H    0.000083   0.000165   0.002915   0.000632
    22  N    0.000772  -0.002877  -0.020042  -0.010987
    23  C   -0.002755   0.003397  -0.003122   0.000140
    24  H   -0.000382   0.000242   0.000052   0.000011
    25  O    0.000041  -0.000338  -0.001046   0.000024
    26  H   -0.000338   0.002786  -0.000492   0.000003
    27  Cu  -0.001046  -0.000492   0.803351   0.006987
    28  Cl   0.000024   0.000003   0.006987   0.092035
 Mulliken charges and spin densities:
               1          2
     1  C    0.710174  -0.002233
     2  C   -0.071085  -0.001670
     3  C   -0.494485  -0.000564
     4  H    0.190150   0.000392
     5  H    0.187623  -0.000009
     6  H    0.167638  -0.000119
     7  N   -0.600661   0.075409
     8  H    0.212547   0.001927
     9  H    0.423634  -0.002927
    10  H    0.379149  -0.003168
    11  O   -0.413684  -0.000928
    12  H    0.443090   0.000999
    13  O   -0.431925   0.015949
    14  H    0.194855   0.000548
    15  C   -0.493739   0.000073
    16  O   -0.455362   0.000592
    17  H    0.378716  -0.003041
    18  H    0.185172  -0.000070
    19  H    0.160797  -0.000170
    20  C    0.664569   0.000317
    21  H    0.410993  -0.002722
    22  N   -0.519534   0.078242
    23  C   -0.069602  -0.004569
    24  H    0.437122   0.000410
    25  O   -0.422909  -0.000404
    26  H    0.204744   0.002160
    27  Cu   0.123945   0.761843
    28  Cl  -0.501933   0.083733
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.710174  -0.002233
     2  C    0.141462   0.000256
     3  C    0.050926  -0.000300
     7  N    0.202122   0.069315
    11  O    0.029406   0.000071
    13  O   -0.431925   0.015949
    15  C    0.047085   0.000382
    16  O   -0.455362   0.000592
    20  C    0.664569   0.000317
    22  N    0.270175   0.072479
    23  C    0.135143  -0.002409
    25  O    0.014213   0.000006
    27  Cu   0.123945   0.761843
    28  Cl  -0.501933   0.083733
 APT charges:
               1
     1  C    1.601404
     2  C    0.255918
     3  C    0.031819
     4  H    0.022545
     5  H    0.019658
     6  H    0.025793
     7  N   -0.679093
     8  H   -0.005898
     9  H    0.251882
    10  H    0.268002
    11  O   -0.975622
    12  H    0.445173
    13  O   -1.203251
    14  H    0.037216
    15  C    0.023341
    16  O   -1.173173
    17  H    0.259396
    18  H    0.014790
    19  H    0.021997
    20  C    1.571968
    21  H    0.245759
    22  N   -0.678604
    23  C    0.267499
    24  H    0.438384
    25  O   -0.971273
    26  H   -0.014043
    27  Cu   1.813388
    28  Cl  -0.914976
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.601404
     2  C    0.250020
     3  C    0.099815
     7  N   -0.159209
    11  O   -0.530448
    13  O   -1.203251
    15  C    0.097344
    16  O   -1.173173
    20  C    1.571968
    22  N   -0.173448
    23  C    0.253455
    25  O   -0.532889
    27  Cu   1.813388
    28  Cl  -0.914976
 Electronic spatial extent (au):  <R**2>=           3898.8294
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.7128    Y=             -6.8081    Z=             -1.3990  Tot=              7.4610
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -19.0134   YY=           -109.1728   ZZ=            -87.2853
   XY=             -6.7491   XZ=            -20.3461   YZ=              0.8206
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             52.8105   YY=            -37.3490   ZZ=            -15.4615
   XY=             -6.7491   XZ=            -20.3461   YZ=              0.8206
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -31.6905  YYY=            -68.0152  ZZZ=             -9.3310  XYY=             -7.7012
  XXY=            -72.9763  XXZ=              0.8449  XZZ=             -4.6711  YZZ=              7.8880
  YYZ=             -2.1404  XYZ=             11.3478
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1971.8330 YYYY=          -1433.5938 ZZZZ=           -388.5680 XXXY=            -17.7869
 XXXZ=            -74.2269 YYYX=            -51.1926 YYYZ=             -1.0553 ZZZX=            -62.5813
 ZZZY=              6.2230 XXYY=           -561.0969 XXZZ=           -577.7454 YYZZ=           -299.1459
 XXYZ=             -6.7158 YYXZ=            -47.4067 ZZXY=              0.6989
 N-N= 1.574472690585D+03 E-N=-9.656198098555D+03  KE= 2.739210334540D+03
  Exact polarizability: 174.694   1.388 156.744  -8.091   1.379 133.490
 Approx polarizability: 147.705   0.772 136.837  -7.365   1.130 124.054
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00170      -1.90688      -0.68042      -0.63607
     2  C(13)             -0.00209      -2.34559      -0.83697      -0.78241
     3  C(13)             -0.00009      -0.10150      -0.03622      -0.03386
     4  H(1)              -0.00003      -0.12584      -0.04490      -0.04198
     5  H(1)               0.00002       0.07851       0.02801       0.02619
     6  H(1)               0.00003       0.14003       0.04997       0.04671
     7  N(14)              0.06889      22.25736       7.94198       7.42426
     8  H(1)               0.00092       4.11642       1.46884       1.37309
     9  H(1)              -0.00121      -5.42548      -1.93595      -1.80975
    10  H(1)              -0.00153      -6.86071      -2.44807      -2.28849
    11  O(17)              0.00327      -1.98020      -0.70658      -0.66052
    12  H(1)               0.00033       1.47437       0.52609       0.49180
    13  O(17)              0.04273     -25.90033      -9.24188      -8.63942
    14  H(1)              -0.00002      -0.08422      -0.03005      -0.02809
    15  C(13)             -0.00004      -0.04729      -0.01688      -0.01578
    16  O(17)              0.00766      -4.64091      -1.65599      -1.54804
    17  H(1)              -0.00150      -6.69058      -2.38736      -2.23174
    18  H(1)              -0.00002      -0.06779      -0.02419      -0.02261
    19  H(1)               0.00001       0.06149       0.02194       0.02051
    20  C(13)              0.00000       0.00560       0.00200       0.00187
    21  H(1)              -0.00098      -4.38894      -1.56608      -1.46399
    22  N(14)              0.06766      21.86224       7.80099       7.29246
    23  C(13)             -0.00204      -2.28954      -0.81696      -0.76371
    24  H(1)               0.00009       0.39816       0.14208       0.13281
    25  O(17)              0.00036      -0.21671      -0.07733      -0.07229
    26  H(1)               0.00106       4.73890       1.69096       1.58073
    27  Cu(63)             0.02998      35.55377      12.68647      11.85946
    28  Cl(35)             0.05028      22.04651       7.86674       7.35392
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006548     -0.002636     -0.003912
     2   Atom        0.008730     -0.003208     -0.005522
     3   Atom        0.005169     -0.002699     -0.002470
     4   Atom        0.005130     -0.002529     -0.002601
     5   Atom        0.003252     -0.001431     -0.001821
     6   Atom        0.002914     -0.001504     -0.001410
     7   Atom        0.047294     -0.075554      0.028260
     8   Atom        0.003302     -0.001997     -0.001305
     9   Atom       -0.003775     -0.010334      0.014109
    10   Atom        0.000319      0.002528     -0.002847
    11   Atom        0.003573     -0.000272     -0.003301
    12   Atom        0.001449     -0.000118     -0.001331
    13   Atom        0.003139      0.025235     -0.028374
    14   Atom        0.005867     -0.002593     -0.003274
    15   Atom        0.005319     -0.002673     -0.002646
    16   Atom        0.005810     -0.002664     -0.003147
    17   Atom       -0.000327     -0.003110      0.003437
    18   Atom        0.003295     -0.001662     -0.001633
    19   Atom        0.002867     -0.001436     -0.001431
    20   Atom        0.003494     -0.002170     -0.001324
    21   Atom       -0.003684     -0.003701      0.007385
    22   Atom        0.035588     -0.061528      0.025940
    23   Atom        0.008600     -0.003343     -0.005257
    24   Atom        0.001193     -0.000103     -0.001090
    25   Atom        0.001600     -0.000484     -0.001117
    26   Atom        0.002901     -0.001103     -0.001798
    27   Atom        0.702646     -0.078949     -0.623697
    28   Atom       -0.218559      0.453566     -0.235007
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007549     -0.003659      0.006615
     2   Atom        0.005710     -0.001817      0.001472
     3   Atom       -0.000965      0.000498      0.000120
     4   Atom       -0.002613      0.002362     -0.000761
     5   Atom       -0.001586     -0.000720      0.000152
     6   Atom        0.000044      0.000509     -0.000012
     7   Atom        0.002697     -0.115319     -0.002821
     8   Atom        0.002741     -0.002582     -0.000762
     9   Atom       -0.000495     -0.008137     -0.008357
    10   Atom       -0.008747     -0.012840      0.008882
    11   Atom        0.005531     -0.000356      0.002239
    12   Atom        0.001931      0.000204      0.000287
    13   Atom        0.076944      0.051993      0.050137
    14   Atom        0.002403      0.001310      0.000534
    15   Atom        0.000479     -0.000025      0.000057
    16   Atom       -0.021018      0.022163     -0.017079
    17   Atom        0.004663     -0.015189     -0.007647
    18   Atom        0.000965     -0.001344     -0.000111
    19   Atom       -0.000222      0.000378      0.000040
    20   Atom       -0.007021      0.001246     -0.004109
    21   Atom       -0.001070     -0.007114      0.013836
    22   Atom       -0.037979     -0.107284      0.036722
    23   Atom       -0.006203     -0.001127     -0.000223
    24   Atom       -0.001751      0.000585     -0.000437
    25   Atom       -0.002876      0.001052     -0.001253
    26   Atom       -0.003345     -0.001697      0.001052
    27   Atom        0.478210     -3.273231      1.234325
    28   Atom        0.116172      0.007797      0.040248
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0131    -1.758    -0.627    -0.586 -0.3772  0.6738 -0.6354
     1 C(13)  Bbb     0.0023     0.310     0.110     0.103 -0.3155  0.5515  0.7722
              Bcc     0.0108     1.448     0.517     0.483  0.8707  0.4917  0.0045
 
              Baa    -0.0076    -1.018    -0.363    -0.340  0.3006 -0.6319  0.7144
     2 C(13)  Bbb    -0.0035    -0.471    -0.168    -0.157 -0.2159  0.6845  0.6963
              Bcc     0.0111     1.490     0.532     0.497  0.9290  0.3636 -0.0693
 
              Baa    -0.0029    -0.389    -0.139    -0.130  0.1333  0.9022 -0.4102
     3 C(13)  Bbb    -0.0024    -0.325    -0.116    -0.108 -0.0070  0.4147  0.9099
              Bcc     0.0053     0.713     0.254     0.238  0.9911 -0.1184  0.0616
 
              Baa    -0.0033    -1.786    -0.637    -0.596  0.1862  0.9188  0.3480
     4 H(1)   Bbb    -0.0033    -1.739    -0.620    -0.580 -0.3385 -0.2726  0.9006
              Bcc     0.0066     3.524     1.258     1.176  0.9223 -0.2855  0.2603
 
              Baa    -0.0020    -1.057    -0.377    -0.353  0.2942  0.6547  0.6963
     5 H(1)   Bbb    -0.0019    -0.988    -0.353    -0.330 -0.1173 -0.6983  0.7061
              Bcc     0.0038     2.045     0.730     0.682  0.9485 -0.2894 -0.1286
 
              Baa    -0.0015    -0.806    -0.288    -0.269 -0.0522  0.9263  0.3732
     6 H(1)   Bbb    -0.0015    -0.780    -0.278    -0.260 -0.1032 -0.3768  0.9205
              Bcc     0.0030     1.587     0.566     0.529  0.9933  0.0095  0.1153
 
              Baa    -0.0780    -3.007    -1.073    -1.003  0.6723  0.1056  0.7327
     7 N(14)  Bbb    -0.0756    -2.915    -1.040    -0.972 -0.0840  0.9943 -0.0662
              Bcc     0.1536     5.922     2.113     1.975  0.7355  0.0170 -0.6773
 
              Baa    -0.0033    -1.735    -0.619    -0.579 -0.4635  0.8386 -0.2862
     8 H(1)   Bbb    -0.0023    -1.208    -0.431    -0.403  0.2059  0.4161  0.8857
              Bcc     0.0055     2.943     1.050     0.982  0.8619  0.3516 -0.3655
 
              Baa    -0.0139    -7.428    -2.650    -2.478  0.3283  0.8749  0.3561
     9 H(1)   Bbb    -0.0053    -2.842    -1.014    -0.948  0.8896 -0.4132  0.1948
              Bcc     0.0192    10.270     3.665     3.426 -0.3176 -0.2529  0.9139
 
              Baa    -0.0143    -7.613    -2.717    -2.540  0.6315 -0.0790  0.7713
    10 H(1)   Bbb    -0.0061    -3.248    -1.159    -1.084  0.4853  0.8161 -0.3138
              Bcc     0.0204    10.862     3.876     3.623  0.6047 -0.5725 -0.5537
 
              Baa    -0.0059     0.424     0.151     0.142 -0.4096  0.6581 -0.6318
    11 O(17)  Bbb    -0.0017     0.126     0.045     0.042 -0.4354  0.4676  0.7693
              Bcc     0.0076    -0.550    -0.196    -0.184  0.8017  0.5901  0.0950
 
              Baa    -0.0015    -0.809    -0.289    -0.270 -0.4007  0.6800 -0.6140
    12 H(1)   Bbb    -0.0013    -0.673    -0.240    -0.224 -0.3975  0.4748  0.7852
              Bcc     0.0028     1.481     0.529     0.494  0.8255  0.5587  0.0801
 
              Baa    -0.0687     4.970     1.774     1.658  0.7453 -0.2900 -0.6004
    13 O(17)  Bbb    -0.0569     4.117     1.469     1.373 -0.2823  0.6785 -0.6782
              Bcc     0.1256    -9.087    -3.243    -3.031  0.6041  0.6749  0.4238
 
              Baa    -0.0036    -1.903    -0.679    -0.635  0.0019 -0.4845  0.8748
    14 H(1)   Bbb    -0.0031    -1.671    -0.596    -0.557 -0.2909  0.8367  0.4640
              Bcc     0.0067     3.574     1.275     1.192  0.9567  0.2554  0.1393
 
              Baa    -0.0027    -0.368    -0.131    -0.123 -0.0518  0.8439 -0.5340
    15 C(13)  Bbb    -0.0026    -0.350    -0.125    -0.117 -0.0296  0.5332  0.8455
              Bcc     0.0053     0.718     0.256     0.239  0.9982  0.0596 -0.0027
 
              Baa    -0.0213     1.540     0.550     0.514 -0.6501 -0.0377  0.7589
    16 O(17)  Bbb    -0.0195     1.413     0.504     0.471  0.3810  0.8480  0.3685
              Bcc     0.0408    -2.953    -1.054    -0.985  0.6574 -0.5287  0.5369
 
              Baa    -0.0140    -7.492    -2.674    -2.499  0.7010  0.1831  0.6892
    17 H(1)   Bbb    -0.0062    -3.288    -1.173    -1.097 -0.3747  0.9169  0.1376
              Bcc     0.0202    10.780     3.847     3.596 -0.6068 -0.3547  0.7114
 
              Baa    -0.0021    -1.094    -0.390    -0.365  0.2950 -0.4984  0.8152
    18 H(1)   Bbb    -0.0018    -0.937    -0.334    -0.313 -0.0220  0.8494  0.5273
              Bcc     0.0038     2.031     0.725     0.678  0.9553  0.1735 -0.2396
 
              Baa    -0.0015    -0.808    -0.288    -0.270 -0.0980 -0.6519  0.7519
    19 H(1)   Bbb    -0.0014    -0.745    -0.266    -0.248 -0.0186  0.7566  0.6536
              Bcc     0.0029     1.553     0.554     0.518  0.9950 -0.0500  0.0863
 
              Baa    -0.0081    -1.088    -0.388    -0.363  0.4413  0.8012  0.4041
    20 C(13)  Bbb    -0.0012    -0.163    -0.058    -0.054 -0.4805 -0.1693  0.8605
              Bcc     0.0093     1.251     0.446     0.417  0.7578 -0.5739  0.3103
 
              Baa    -0.0141    -7.535    -2.689    -2.513 -0.3226  0.7439 -0.5853
    21 H(1)   Bbb    -0.0045    -2.420    -0.864    -0.807  0.9034  0.4265  0.0441
              Bcc     0.0187     9.955     3.552     3.321 -0.2824  0.5145  0.8096
 
              Baa    -0.0767    -2.957    -1.055    -0.986  0.6597 -0.1374  0.7389
    22 N(14)  Bbb    -0.0746    -2.877    -1.027    -0.960  0.2702  0.9608 -0.0626
              Bcc     0.1513     5.834     2.082     1.946  0.7013 -0.2409 -0.6709
 
              Baa    -0.0064    -0.855    -0.305    -0.285  0.3603  0.7755  0.5184
    23 C(13)  Bbb    -0.0049    -0.660    -0.236    -0.220 -0.1571 -0.4974  0.8532
              Bcc     0.0113     1.516     0.541     0.506  0.9195 -0.3888 -0.0574
 
              Baa    -0.0013    -0.709    -0.253    -0.236  0.5135  0.8218  0.2469
    24 H(1)   Bbb    -0.0012    -0.656    -0.234    -0.219 -0.2998 -0.0978  0.9490
              Bcc     0.0026     1.365     0.487     0.455  0.8040 -0.5614  0.1962
 
              Baa    -0.0027     0.192     0.069     0.064  0.4652  0.8150  0.3456
    25 O(17)  Bbb    -0.0014     0.104     0.037     0.035 -0.4325 -0.1314  0.8920
              Bcc     0.0041    -0.297    -0.106    -0.099  0.7724 -0.5644  0.2914
 
              Baa    -0.0030    -1.605    -0.573    -0.535  0.4652  0.8782 -0.1112
    26 H(1)   Bbb    -0.0023    -1.252    -0.447    -0.418  0.2891 -0.0320  0.9568
              Bcc     0.0054     2.857     1.019     0.953  0.8367 -0.4772 -0.2687
 
              Baa    -3.7360  -528.950  -188.743  -176.439  0.5834 -0.3272  0.7433
    27 Cu(63) Bbb     0.3052    43.207    15.417    14.412  0.3039  0.9367  0.1738
              Bcc     3.4308   485.743   173.325   162.027  0.7532 -0.1245 -0.6459
 
              Baa    -0.2388   -12.498    -4.460    -4.169  0.8080 -0.1018 -0.5803
    28 Cl(35) Bbb    -0.2366   -12.385    -4.419    -4.131  0.5654 -0.1425  0.8124
              Bcc     0.4754    24.884     8.879     8.300  0.1655  0.9845  0.0576
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 19:44:43 2021, MaxMem=  4294967296 cpu:        30.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Jul  1 19:45:03 2021, MaxMem=  4294967296 cpu:       275.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 19:45:03 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 19:49:04 2021, MaxMem=  4294967296 cpu:      3428.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.06730546D+00-2.67850067D+00-5.50409925D-01
 Polarizability= 1.74693858D+02 1.38825001D+00 1.56743612D+02
                -8.09075214D+00 1.37872814D+00 1.33490194D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001003919   -0.003050704    0.000492587
      2        6           0.002543100    0.002399830    0.000213030
      3        6          -0.000613211   -0.000934855    0.000372353
      4        1           0.000125056   -0.000164535   -0.000871325
      5        1           0.000529981   -0.000707186    0.000107155
      6        1           0.000273636    0.000204484   -0.000123839
      7        7          -0.003313653    0.002516109    0.006045954
      8        1           0.000484861   -0.000719404    0.000397121
      9        1           0.001374873   -0.002048489   -0.006465981
     10        1          -0.000200859   -0.002199132    0.001225386
     11        8           0.001815806    0.003054476   -0.000149414
     12        1           0.002651215    0.000685668    0.001036716
     13        8          -0.008272595   -0.001136010   -0.002570154
     14        1           0.000302488   -0.000591552    0.000302473
     15        6           0.000586917   -0.000015731   -0.001059179
     16        8           0.007397883   -0.002773130    0.001280190
     17        1           0.000105260    0.000413092   -0.002242521
     18        1          -0.000463469   -0.000250773   -0.000730393
     19        1          -0.000273852    0.000248300    0.000423265
     20        6           0.001446496   -0.001098019   -0.003762421
     21        1          -0.000084286   -0.006347969    0.000417689
     22        7           0.002882082    0.005829274    0.000307936
     23        6          -0.002826817    0.000900663    0.001657794
     24        1          -0.002714047    0.001329354    0.000053763
     25        8          -0.002244254    0.001240447    0.003104334
     26        1          -0.000525920    0.000151193   -0.000845957
     27       29          -0.000263886    0.001535891    0.000900616
     28       17           0.000281113    0.001528708    0.000482820
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008272595 RMS     0.002312130
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 19:49:05 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.011968652 RMS     0.002504405
 Search for a local minimum.
 Step number   1 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25044D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00122   0.00096   0.00202   0.00257   0.00263
     Eigenvalues ---    0.00390   0.00822   0.01185   0.01286   0.01676
     Eigenvalues ---    0.02179   0.03138   0.03761   0.03925   0.04244
     Eigenvalues ---    0.04488   0.04545   0.04714   0.04786   0.04875
     Eigenvalues ---    0.04926   0.04936   0.05121   0.05598   0.05694
     Eigenvalues ---    0.05820   0.05931   0.06705   0.07801   0.08267
     Eigenvalues ---    0.09011   0.09563   0.09873   0.11166   0.13061
     Eigenvalues ---    0.13379   0.13422   0.13921   0.14622   0.14891
     Eigenvalues ---    0.16080   0.16165   0.16507   0.17528   0.17937
     Eigenvalues ---    0.18138   0.20055   0.20640   0.24208   0.25235
     Eigenvalues ---    0.25543   0.25800   0.28744   0.30951   0.32261
     Eigenvalues ---    0.34219   0.35935   0.36220   0.36422   0.36564
     Eigenvalues ---    0.36612   0.36753   0.37191   0.37310   0.37473
     Eigenvalues ---    0.40477   0.45016   0.45418   0.47807   0.48322
     Eigenvalues ---    0.48437   0.53761   0.56379   0.56615   0.64466
     Eigenvalues ---    0.88874   0.91906   1.00108
 Eigenvalue     1 is  -1.22D-03 should be greater than     0.000000 Eigenvector:
                          D56       D57       D39       D58       D42
   1                   -0.32740  -0.30683   0.30421  -0.29995   0.28822
                          D41       D44       D40       D43       D53
   1                    0.28066   0.26467   0.26044   0.24445  -0.16393
 RFO step:  Lambda=-1.65295560D-03 EMin=-1.22330148D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.26771264 RMS(Int)=  0.01525844
 Iteration  2 RMS(Cart)=  0.03786243 RMS(Int)=  0.00026991
 Iteration  3 RMS(Cart)=  0.00049134 RMS(Int)=  0.00012169
 Iteration  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.00012169
 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85647   0.00163   0.00000   0.00883   0.00883   2.86530
    R2        2.45822   0.00570   0.00000   0.00988   0.00988   2.46810
    R3        2.29349   0.00849   0.00000   0.00469   0.00469   2.29818
    R4        2.88659   0.00119   0.00000   0.00318   0.00318   2.88977
    R5        2.77187  -0.00116   0.00000   0.00736   0.00736   2.77923
    R6        2.05183   0.00049   0.00000   0.00042   0.00042   2.05225
    R7        2.04964   0.00071   0.00000   0.00037   0.00037   2.05001
    R8        2.04770   0.00083   0.00000   0.00210   0.00210   2.04980
    R9        2.04738   0.00036   0.00000   0.00203   0.00203   2.04942
   R10        1.92567  -0.00670   0.00000  -0.01469  -0.01469   1.91098
   R11        1.90456   0.00181   0.00000   0.00309   0.00309   1.90764
   R12        3.83094  -0.00256   0.00000   0.00160   0.00160   3.83254
   R13        1.81018   0.00266   0.00000   0.00405   0.00405   1.81423
   R14        2.04810   0.00072   0.00000   0.00314   0.00314   2.05124
   R15        2.04815   0.00085   0.00000   0.00297   0.00297   2.05111
   R16        2.04765   0.00050   0.00000   0.00275   0.00275   2.05039
   R17        2.88700   0.00047   0.00000   0.00406   0.00406   2.89107
   R18        2.28311   0.00794   0.00000   0.00861   0.00861   2.29172
   R19        1.90533   0.00154   0.00000   0.00310   0.00310   1.90843
   R20        2.86104   0.00180   0.00000   0.00902   0.00902   2.87006
   R21        2.46958   0.00623   0.00000   0.00386   0.00386   2.47345
   R22        1.92326  -0.00586   0.00000  -0.01180  -0.01180   1.91145
   R23        2.77785  -0.00036   0.00000   0.00698   0.00698   2.78483
   R24        3.83636  -0.00280   0.00000  -0.00161  -0.00161   3.83476
   R25        2.05189   0.00057   0.00000   0.00021   0.00021   2.05210
   R26        1.80934   0.00274   0.00000   0.00220   0.00220   1.81154
   R27        4.33190  -0.00163   0.00000  -0.04682  -0.04682   4.28508
    A1        2.08618   0.00062   0.00000  -0.00552  -0.00553   2.08066
    A2        2.11644  -0.00270   0.00000   0.00771   0.00771   2.12414
    A3        2.08000   0.00208   0.00000  -0.00201  -0.00201   2.07799
    A4        1.91097   0.00277   0.00000   0.01468   0.01467   1.92565
    A5        1.87548  -0.00619   0.00000   0.00122   0.00120   1.87668
    A6        1.89460   0.00201   0.00000   0.00109   0.00110   1.89571
    A7        1.94411   0.00170   0.00000  -0.00241  -0.00247   1.94164
    A8        1.91147  -0.00170   0.00000  -0.00530  -0.00536   1.90612
    A9        1.92623   0.00141   0.00000  -0.00880  -0.00883   1.91740
   A10        1.93431   0.00074   0.00000   0.00486   0.00486   1.93918
   A11        1.90293   0.00028   0.00000  -0.00104  -0.00104   1.90190
   A12        1.94127  -0.00018   0.00000  -0.00094  -0.00095   1.94032
   A13        1.90168  -0.00034   0.00000  -0.00275  -0.00275   1.89893
   A14        1.89806  -0.00036   0.00000   0.00160   0.00159   1.89965
   A15        1.88455  -0.00017   0.00000  -0.00196  -0.00196   1.88258
   A16        1.91722   0.00346   0.00000   0.00656   0.00648   1.92370
   A17        1.92547   0.00391   0.00000   0.00262   0.00214   1.92762
   A18        1.97933  -0.01197   0.00000   0.00762   0.00730   1.98663
   A19        1.86958  -0.00240   0.00000  -0.01398  -0.01371   1.85587
   A20        1.86148   0.00287   0.00000  -0.04346  -0.04333   1.81816
   A21        1.90662   0.00454   0.00000   0.03808   0.03782   1.94444
   A22        1.97926   0.00220   0.00000   0.00996   0.00996   1.98922
   A23        1.90105  -0.00010   0.00000  -0.00295  -0.00297   1.89808
   A24        1.90179   0.00010   0.00000  -0.00075  -0.00075   1.90104
   A25        1.93334  -0.00003   0.00000  -0.00104  -0.00105   1.93229
   A26        1.88300  -0.00002   0.00000   0.00496   0.00497   1.88797
   A27        1.90362   0.00053   0.00000  -0.00466  -0.00467   1.89895
   A28        1.93999  -0.00047   0.00000   0.00446   0.00446   1.94445
   A29        2.12847  -0.00106   0.00000  -0.01367  -0.01369   2.11478
   A30        2.08569   0.00127   0.00000  -0.00612  -0.00615   2.07954
   A31        2.06850  -0.00021   0.00000   0.01940   0.01938   2.08787
   A32        1.86865  -0.00206   0.00000  -0.00916  -0.00923   1.85942
   A33        1.91052   0.00254   0.00000   0.00359   0.00368   1.91420
   A34        1.89470   0.00311   0.00000   0.02449   0.02452   1.91922
   A35        1.90239   0.00388   0.00000   0.01837   0.01832   1.92071
   A36        1.88628   0.00083   0.00000  -0.00106  -0.00098   1.88530
   A37        1.99702  -0.00804   0.00000  -0.03507  -0.03499   1.96202
   A38        1.91170   0.00182   0.00000  -0.00793  -0.00856   1.90314
   A39        1.94613   0.00074   0.00000  -0.02179  -0.02214   1.92398
   A40        1.90804  -0.00102   0.00000   0.00747   0.00753   1.91557
   A41        1.89351  -0.00402   0.00000  -0.01924  -0.01964   1.87387
   A42        1.88905   0.00141   0.00000   0.03293   0.03302   1.92208
   A43        1.91450   0.00109   0.00000   0.01003   0.01022   1.92472
   A44        1.97699   0.00228   0.00000   0.01448   0.01448   1.99147
   A45        1.66107   0.00180   0.00000   0.04578   0.04578   1.70685
   A46        1.66994   0.00147   0.00000   0.01522   0.01522   1.68517
   A47        3.33101   0.00327   0.00000   0.06101   0.06101   3.39202
   A48        3.12444   0.00065   0.00000  -0.12386  -0.12386   3.00058
    D1       -1.31994  -0.00042   0.00000  -0.01631  -0.01631  -1.33625
    D2        2.84927  -0.00035   0.00000  -0.02266  -0.02268   2.82659
    D3        0.76600   0.00035   0.00000  -0.01348  -0.01346   0.75253
    D4        1.78532  -0.00025   0.00000  -0.01053  -0.01052   1.77480
    D5       -0.32866  -0.00018   0.00000  -0.01688  -0.01689  -0.34555
    D6       -2.41193   0.00051   0.00000  -0.00769  -0.00767  -2.41961
    D7       -0.08067  -0.00010   0.00000  -0.02521  -0.02522  -0.10589
    D8        3.09650  -0.00016   0.00000  -0.03108  -0.03107   3.06543
    D9       -1.07138   0.00274   0.00000   0.00145   0.00144  -1.06994
   D10        3.11868   0.00252   0.00000   0.00251   0.00250   3.12118
   D11        1.04244   0.00266   0.00000   0.00616   0.00615   1.04859
   D12        1.00053  -0.00211   0.00000   0.01087   0.01087   1.01139
   D13       -1.09261  -0.00233   0.00000   0.01193   0.01193  -1.08068
   D14        3.11434  -0.00218   0.00000   0.01558   0.01558   3.12992
   D15        3.13628  -0.00035   0.00000  -0.00552  -0.00551   3.13078
   D16        1.04315  -0.00057   0.00000  -0.00446  -0.00444   1.03871
   D17       -1.03309  -0.00043   0.00000  -0.00080  -0.00079  -1.03388
   D18       -1.64429   0.00093   0.00000  -0.03649  -0.03648  -1.68077
   D19        2.58175  -0.00060   0.00000  -0.02494  -0.02492   2.55683
   D20        0.43665  -0.00085   0.00000  -0.08218  -0.08224   0.35442
   D21        2.54587   0.00045   0.00000  -0.05381  -0.05378   2.49209
   D22        0.48872  -0.00107   0.00000  -0.04226  -0.04222   0.44650
   D23       -1.65637  -0.00132   0.00000  -0.09950  -0.09954  -1.75591
   D24        0.41864   0.00048   0.00000  -0.03935  -0.03934   0.37930
   D25       -1.63851  -0.00105   0.00000  -0.02780  -0.02778  -1.66628
   D26        2.49958  -0.00130   0.00000  -0.08504  -0.08509   2.41449
   D27        2.28302   0.00049   0.00000  -0.03423  -0.03402   2.24899
   D28       -1.88756  -0.00051   0.00000  -0.05118  -0.05085  -1.93841
   D29        0.12756   0.00045   0.00000  -0.07157  -0.07210   0.05546
   D30       -1.10369   0.00200   0.00000   0.01834   0.01828  -1.08542
   D31        0.99239  -0.00135   0.00000  -0.02486  -0.02480   0.96759
   D32        3.11234  -0.00019   0.00000  -0.02141  -0.02140   3.09094
   D33        3.08731   0.00181   0.00000   0.02558   0.02551   3.11282
   D34       -1.09979  -0.00154   0.00000  -0.01762  -0.01756  -1.11735
   D35        1.02015  -0.00037   0.00000  -0.01416  -0.01416   1.00599
   D36        1.01332   0.00178   0.00000   0.01970   0.01964   1.03296
   D37        3.10941  -0.00157   0.00000  -0.02350  -0.02344   3.08597
   D38       -1.05384  -0.00041   0.00000  -0.02004  -0.02004  -1.07387
   D39        1.77838  -0.00030   0.00000  -0.22789  -0.22787   1.55051
   D40       -0.34957   0.00018   0.00000  -0.18425  -0.18432  -0.53389
   D41       -2.42589   0.00034   0.00000  -0.20402  -0.20394  -2.62984
   D42       -1.32809  -0.00029   0.00000  -0.21490  -0.21489  -1.54298
   D43        2.82715   0.00019   0.00000  -0.17125  -0.17134   2.65581
   D44        0.75082   0.00035   0.00000  -0.19102  -0.19096   0.55986
   D45        3.09628  -0.00002   0.00000  -0.08358  -0.08356   3.01272
   D46       -0.07956  -0.00007   0.00000  -0.09642  -0.09645  -0.17600
   D47        0.50328  -0.00057   0.00000   0.12311   0.12295   0.62623
   D48        2.61005  -0.00048   0.00000   0.08705   0.08719   2.69723
   D49       -1.61291  -0.00050   0.00000   0.12122   0.12123  -1.49168
   D50        2.54183   0.00060   0.00000   0.12460   0.12450   2.66633
   D51       -1.63459   0.00069   0.00000   0.08854   0.08874  -1.54585
   D52        0.42564   0.00066   0.00000   0.12271   0.12278   0.54842
   D53       -1.62754  -0.00090   0.00000   0.11308   0.11288  -1.51466
   D54        0.47923  -0.00082   0.00000   0.07702   0.07712   0.55634
   D55        2.53946  -0.00084   0.00000   0.11120   0.11116   2.65061
   D56       -0.44353   0.00000   0.00000   0.21559   0.21572  -0.22781
   D57       -2.46460   0.00036   0.00000   0.21409   0.21417  -2.25043
   D58        1.69590   0.00010   0.00000   0.21455   0.21435   1.91025
         Item               Value     Threshold  Converged?
 Maximum Force            0.011969     0.000450     NO 
 RMS     Force            0.002504     0.000300     NO 
 Maximum Displacement     1.153885     0.001800     NO 
 RMS     Displacement     0.282726     0.001200     NO 
 Predicted change in Energy=-1.214040D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 19:49:12 2021, MaxMem=  4294967296 cpu:        96.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.190044    1.108727   -0.067317
      2          6           0        2.690605   -0.223449    0.455912
      3          6           0        3.797170   -0.767600   -0.448450
      4          1           0        3.430901   -0.936585   -1.455484
      5          1           0        4.152759   -1.708855   -0.043257
      6          1           0        4.638744   -0.084940   -0.491785
      7          7           0        1.541838   -1.140540    0.503341
      8          1           0        3.086722   -0.076268    1.456331
      9          1           0        1.145766   -1.156802    1.433654
     10          1           0        1.836336   -2.085227    0.303610
     11          8           0        2.911213    2.180589    0.124594
     12          1           0        3.682084    2.038030    0.678783
     13          8           0        1.148813    1.200794   -0.688902
     14          1           0       -2.981944   -1.622514   -0.136790
     15          6           0       -3.585350   -0.739236   -0.321082
     16          8           0       -0.933741    0.195802    1.162486
     17          1           0       -2.028172   -0.199728   -2.198833
     18          1           0       -4.104873   -0.862508   -1.266067
     19          1           0       -4.328437   -0.650565    0.464558
     20          6           0       -2.007373    0.710657    0.932387
     21          1           0       -1.381613    1.230014   -1.795946
     22          7           0       -1.659099    0.331534   -1.423308
     23          6           0       -2.705695    0.509895   -0.401292
     24          1           0       -3.380973    1.872260    1.581136
     25          8           0       -2.595090    1.406799    1.872162
     26          1           0       -3.317874    1.375408   -0.636566
     27         29           0       -0.003477   -0.580083   -0.684534
     28         17           0       -0.285665   -2.549821   -1.771899
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516253   0.000000
     3  C    2.499744   1.529202   0.000000
     4  H    2.765870   2.170262   1.084816   0.000000
     5  H    3.433890   2.143244   1.084705   1.764048   0.000000
     6  H    2.757018   2.170844   1.084505   1.764341   1.753413
     7  N    2.409362   1.470704   2.476189   2.728947   2.727391
     8  H    2.128320   1.086005   2.147293   3.055695   2.459785
     9  H    2.911366   2.052718   3.274712   3.690184   3.395297
    10  H    3.234817   2.054066   2.479235   2.637505   2.372297
    11  O    1.306064   2.436768   3.131313   3.533199   4.086243
    12  H    1.909568   2.479312   3.025799   3.669676   3.844740
    13  O    1.216144   2.390856   3.308503   3.219311   4.231620
    14  H    5.849271   5.872520   6.839912   6.582859   7.135839
    15  C    6.069147   6.344869   7.383673   7.110105   7.803568
    16  O    3.479063   3.716302   5.089674   5.214036   5.563634
    17  H    4.903954   5.414341   6.109086   5.558507   6.717729
    18  H    6.704384   7.039328   7.944797   7.538519   8.390475
    19  H    6.772636   7.032031   8.177578   7.998482   8.562041
    20  C    4.333149   4.813583   6.146924   6.163616   6.689780
    21  H    3.969837   4.875077   5.711917   5.288700   6.506777
    22  N    4.154353   4.770681   5.650603   5.245690   6.312323
    23  C    4.943522   5.512953   6.627328   6.392296   7.217302
    24  H    5.859745   6.520904   7.912890   7.969461   8.498245
    25  O    5.171840   5.709820   7.139625   7.271674   7.675259
    26  H    5.543675   6.312818   7.433151   7.180662   8.104015
    27  Cu   2.836296   2.947182   3.812586   3.537854   4.354269
    28  Cl   4.734946   4.385582   4.647297   4.063928   4.836842
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.419853   0.000000
     8  H    2.490784   2.104170   0.000000
     9  H    4.130024   1.011247   2.221571   0.000000
    10  H    3.533737   1.009482   2.632137   1.617361   0.000000
    11  O    2.914946   3.612276   2.626353   3.996075   4.402794
    12  H    2.606230   3.835979   2.330084   4.148456   4.533077
    13  O    3.724458   2.656643   3.160443   3.172303   3.500814
    14  H    7.782355   4.594199   6.462013   4.440852   4.860440
    15  C    8.251846   5.208528   6.936516   5.063290   5.621085
    16  O    5.819624   2.889424   4.040357   2.495479   3.689727
    17  H    6.882947   4.575133   6.287893   4.917807   4.975113
    18  H    8.812206   5.923973   7.729726   5.911371   6.265532
    19  H    9.035755   5.890816   7.503200   5.582322   6.331555
    20  C    6.843400   4.025905   5.181078   3.698777   4.794416
    21  H    6.298781   4.410534   5.678881   4.744981   5.074855
    22  N    6.379970   4.015591   5.566097   4.271374   4.587052
    23  C    7.369044   4.645840   6.111174   4.580246   5.278408
    24  H    8.511375   5.871344   6.755991   5.448700   6.671888
    25  O    7.755120   5.047453   5.886882   4.556132   5.855948
    26  H    8.090819   5.589828   6.892490   5.533713   6.278997
    27  Cu   4.672530   2.028091   3.792948   2.477919   2.574257
    28  Cl   5.653683   3.240764   5.283268   3.776912   3.004409
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960047   0.000000
    13  O    2.174357   2.998164   0.000000
    14  H    7.018634   7.646829   5.033790   0.000000
    15  C    7.136479   7.844012   5.129454   1.085469   0.000000
    16  O    4.449750   4.993356   2.962208   3.031423   3.179041
    17  H    5.954977   6.774604   3.786104   2.680676   2.498364
    18  H    7.773021   8.534182   5.673760   1.764610   1.085402
    19  H    7.780974   8.452389   5.895614   1.766168   1.085022
    20  C    5.196703   5.847747   3.581944   2.745290   2.482617
    21  H    4.797960   5.693698   2.762147   3.667530   3.302973
    22  N    5.167471   5.988250   3.029741   2.687629   2.464121
    23  C    5.883659   6.656236   3.926486   2.166435   1.529886
    24  H    6.465925   7.122393   5.111056   3.914581   3.237301
    25  O    5.828561   6.420710   4.540737   3.655446   3.224345
    26  H    6.326864   7.153224   4.470405   3.057804   2.154715
    27  Cu   4.095292   4.721917   2.121158   3.202804   3.603781
    28  Cl   6.016103   6.541960   4.159053   3.286853   4.033734
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.557062   0.000000
    18  H    4.132066   2.371080   0.000000
    19  H    3.567549   3.547976   1.757830   0.000000
    20  C    1.212727   3.260947   3.421631   2.731140   0.000000
    21  H    3.165835   1.620037   3.474992   4.162960   2.846948
    22  N    2.689033   1.009898   2.726220   3.413784   2.411292
    23  C    2.384089   2.047866   2.142200   2.174777   1.518770
    24  H    2.995785   4.517895   4.013671   2.917033   1.912321
    25  O    2.174910   4.413086   4.156643   3.036213   1.308893
    26  H    3.211254   2.566139   2.454365   2.517594   2.149633
    27  Cu   2.208817   2.556787   4.152035   4.475563   2.880286
    28  Cl   4.070512   2.956609   4.205858   4.995291   4.572544
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011496   0.000000
    23  C    2.053492   1.473666   0.000000
    24  H    3.976758   3.790167   2.498412   0.000000
    25  O    3.867661   3.590598   2.446481   0.958626   0.000000
    26  H    2.261506   2.111912   1.085924   2.273553   2.610961
    27  Cu   2.531985   2.029265   2.927501   4.749182   4.147391
    28  Cl   3.935585   3.210925   4.134848   6.354414   5.853842
                   26         27         28
    26  H    0.000000
    27  Cu   3.848568   0.000000
    28  Cl   5.088290   2.267567   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.83D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.203790   -1.174838   -0.465969
      2          6           0       -2.664557   -0.336711    0.710578
      3          6           0       -3.778319    0.618114    0.278951
      4          1           0       -3.430106    1.304233   -0.485781
      5          1           0       -4.105033    1.191041    1.140112
      6          1           0       -4.634988    0.073582   -0.102824
      7          7           0       -1.495749    0.400558    1.213862
      8          1           0       -3.042280   -1.000738    1.482458
      9          1           0       -1.079656   -0.093159    1.992149
     10          1           0       -1.774237    1.304265    1.567150
     11          8           0       -2.943386   -2.174691   -0.864834
     12          1           0       -3.699038   -2.350829   -0.299455
     13          8           0       -1.178261   -0.921426   -1.068530
     14          1           0        3.022587    1.124145    0.804317
     15          6           0        3.602955    0.478466    0.152771
     16          8           0        0.964282   -1.095222    0.969601
     17          1           0        1.994909    1.054210   -1.670558
     18          1           0        4.104702    1.091548   -0.589171
     19          1           0        4.360581   -0.027068    0.742440
     20          6           0        2.021539   -1.409575    0.465520
     21          1           0        1.326763   -0.361198   -2.088556
     22          7           0        1.631230    0.189464   -1.296598
     23          6           0        2.695360   -0.521599   -0.566044
     24          1           0        3.383596   -2.745975    0.339793
     25          8           0        2.614204   -2.507994    0.859759
     26          1           0        3.283787   -1.124746   -1.251023
     27         29           0        0.011562    0.564692   -0.133070
     28         17           0        0.312407    2.807411    0.013784
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6991067      0.4027666      0.2974107
 Leave Link  202 at Thu Jul  1 19:49:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1585.8647144725 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2159
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.44%
 GePol: Cavity surface area                          =    290.839 Ang**2
 GePol: Cavity volume                                =    304.204 Ang**3
 Leave Link  301 at Thu Jul  1 19:49:12 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.70D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.74D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 19:49:14 2021, MaxMem=  4294967296 cpu:        31.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 19:49:15 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999360   -0.033011    0.013474    0.002783 Ang=  -4.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04873806751    
 Leave Link  401 at Thu Jul  1 19:49:40 2021, MaxMem=  4294967296 cpu:       319.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13983843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for    807.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.63D-15 for   1502    654.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for    324.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.34D-13 for   1940   1930.
 E= -2747.41973370129    
 DIIS: error= 4.80D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.41973370129     IErMin= 1 ErrMin= 4.80D-02
 ErrMax= 4.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D+00 BMatP= 1.87D+00
 IDIUse=3 WtCom= 5.20D-01 WtEn= 4.80D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.50D-02 MaxDP=1.21D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.98D-02    CP:  1.59D+00
 E= -2745.77560142544     Delta-E=        1.644132275855 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.34D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.41973370129     IErMin= 1 ErrMin= 4.80D-02
 ErrMax= 8.34D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D+01 BMatP= 1.87D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.892D+00 0.108D+00
 Coeff:      0.892D+00 0.108D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.458 Goal=   None    Shift=    0.000
 RMSDP=1.41D-01 MaxDP=1.85D+01 DE= 1.64D+00 OVMax= 4.69D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.31D-02    CP:  1.05D+00 -1.32D-01
 E= -2747.51950923865     Delta-E=       -1.743907813210 Rises=F Damp=F
 DIIS: error= 2.03D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.51950923865     IErMin= 3 ErrMin= 2.03D-02
 ErrMax= 2.03D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-01 BMatP= 1.87D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-01 0.146D+00 0.806D+00
 Coeff:      0.480D-01 0.146D+00 0.806D+00
 Gap=     0.345 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.43D-02 MaxDP=1.99D+00 DE=-1.74D+00 OVMax= 5.21D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.34D-03    CP:  9.61D-01 -2.34D-03  5.14D-01
 E= -2747.58519878872     Delta-E=       -0.065689550069 Rises=F Damp=F
 DIIS: error= 2.80D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58519878872     IErMin= 4 ErrMin= 2.80D-03
 ErrMax= 2.80D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-02 BMatP= 6.29D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-02 0.749D-02 0.114D+00 0.883D+00
 Coeff:     -0.474D-02 0.749D-02 0.114D+00 0.883D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.11D-03 MaxDP=3.41D-01 DE=-6.57D-02 OVMax= 1.45D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.20D-03    CP:  9.42D-01 -2.38D-03  4.70D-01  1.01D+00
 E= -2747.58706317441     Delta-E=       -0.001864385696 Rises=F Damp=F
 DIIS: error= 6.89D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58706317441     IErMin= 5 ErrMin= 6.89D-04
 ErrMax= 6.89D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-03 BMatP= 1.15D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-02-0.416D-02 0.312D-01 0.336D+00 0.640D+00
 Coeff:     -0.308D-02-0.416D-02 0.312D-01 0.336D+00 0.640D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.41D-04 MaxDP=6.01D-02 DE=-1.86D-03 OVMax= 7.72D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.73D-04    CP:  9.46D-01 -3.64D-03  4.73D-01  9.98D-01  9.46D-01
 E= -2747.58776938740     Delta-E=       -0.000706212985 Rises=F Damp=F
 DIIS: error= 4.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58776938740     IErMin= 6 ErrMin= 4.51D-04
 ErrMax= 4.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.24D-04 BMatP= 3.23D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02-0.219D-02 0.159D-01 0.128D-01 0.197D+00 0.777D+00
 Coeff:     -0.122D-02-0.219D-02 0.159D-01 0.128D-01 0.197D+00 0.777D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.91D-04 MaxDP=1.01D-01 DE=-7.06D-04 OVMax= 3.96D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.94D-04    CP:  9.50D-01 -1.00D-02  4.96D-01  9.73D-01  8.75D-01
                    CP:  1.19D+00
 E= -2747.58790883283     Delta-E=       -0.000139445430 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58790883283     IErMin= 7 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-04 BMatP= 6.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-04-0.313D-03 0.389D-02-0.721D-01-0.641D-01 0.344D+00
 Coeff-Com:  0.788D+00
 Coeff:     -0.414D-04-0.313D-03 0.389D-02-0.721D-01-0.641D-01 0.344D+00
 Coeff:      0.788D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.79D-04 MaxDP=4.08D-02 DE=-1.39D-04 OVMax= 3.59D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.81D-05    CP:  9.51D-01 -1.25D-02  5.07D-01  9.64D-01  8.63D-01
                    CP:  1.21D+00  1.57D+00
 E= -2747.58796392061     Delta-E=       -0.000055087776 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58796392061     IErMin= 8 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-05 BMatP= 1.22D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-03 0.216D-03-0.184D-02-0.133D-01-0.467D-01-0.848D-01
 Coeff-Com:  0.197D+00 0.950D+00
 Coeff:      0.189D-03 0.216D-03-0.184D-02-0.133D-01-0.467D-01-0.848D-01
 Coeff:      0.197D+00 0.950D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.41D-04 MaxDP=1.91D-02 DE=-5.51D-05 OVMax= 2.21D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.80D-05    CP:  9.50D-01 -1.28D-02  5.09D-01  9.63D-01  8.70D-01
                    CP:  1.20D+00  1.87D+00  1.66D+00
 E= -2747.58798726287     Delta-E=       -0.000023342270 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58798726287     IErMin= 9 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.01D-06 BMatP= 1.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D-04 0.114D-03-0.510D-03 0.736D-02-0.181D-02-0.843D-01
 Coeff-Com: -0.755D-01 0.243D+00 0.912D+00
 Coeff:      0.565D-04 0.114D-03-0.510D-03 0.736D-02-0.181D-02-0.843D-01
 Coeff:     -0.755D-01 0.243D+00 0.912D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.79D-05 MaxDP=1.33D-02 DE=-2.33D-05 OVMax= 1.69D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.15D-05    CP:  9.50D-01 -1.30D-02  5.12D-01  9.62D-01  8.63D-01
                    CP:  1.15D+00  2.08D+00  2.16D+00  1.61D+00
 E= -2747.58800159743     Delta-E=       -0.000014334560 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58800159743     IErMin=10 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-06 BMatP= 9.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.575D-04-0.689D-04 0.143D-02 0.492D-02 0.224D-01 0.344D-01
 Coeff-Com: -0.115D+00-0.516D+00 0.107D+00 0.146D+01
 Coeff:     -0.575D-04-0.689D-04 0.143D-02 0.492D-02 0.224D-01 0.344D-01
 Coeff:     -0.115D+00-0.516D+00 0.107D+00 0.146D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=2.21D-02 DE=-1.43D-05 OVMax= 2.91D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.49D-01 -1.32D-02  5.17D-01  9.62D-01  8.52D-01
                    CP:  1.05D+00  2.37D+00  2.89D+00  2.60D+00  2.92D+00
 E= -2747.58802154762     Delta-E=       -0.000019950189 Rises=F Damp=F
 DIIS: error= 9.94D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58802154762     IErMin=11 ErrMin= 9.94D-05
 ErrMax= 9.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.04D-06 BMatP= 6.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.907D-04-0.124D-03-0.111D-03-0.351D-02 0.588D-02 0.802D-01
 Coeff-Com:  0.606D-01-0.249D+00-0.782D+00 0.201D+00 0.169D+01
 Coeff:     -0.907D-04-0.124D-03-0.111D-03-0.351D-02 0.588D-02 0.802D-01
 Coeff:      0.606D-01-0.249D+00-0.782D+00 0.201D+00 0.169D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=2.16D-02 DE=-2.00D-05 OVMax= 3.97D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  9.48D-01 -1.28D-02  5.20D-01  9.64D-01  8.43D-01
                    CP:  9.20D-01  2.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00
 E= -2747.58804163462     Delta-E=       -0.000020087000 Rises=F Damp=F
 DIIS: error= 6.17D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58804163462     IErMin=12 ErrMin= 6.17D-05
 ErrMax= 6.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-06 BMatP= 4.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-04 0.438D-04-0.191D-02-0.626D-02-0.186D-01 0.992D-02
 Coeff-Com:  0.140D+00 0.339D+00-0.448D+00-0.119D+01 0.595D+00 0.158D+01
 Coeff:      0.124D-04 0.438D-04-0.191D-02-0.626D-02-0.186D-01 0.992D-02
 Coeff:      0.140D+00 0.339D+00-0.448D+00-0.119D+01 0.595D+00 0.158D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=2.35D-02 DE=-2.01D-05 OVMax= 4.84D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.02D-05    CP:  9.48D-01 -1.24D-02  5.24D-01  9.69D-01  8.29D-01
                    CP:  7.83D-01  2.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00
 E= -2747.58805454820     Delta-E=       -0.000012913578 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58805454820     IErMin=13 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.84D-07 BMatP= 2.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-04 0.443D-04-0.986D-03-0.127D-02-0.916D-02-0.184D-01
 Coeff-Com:  0.455D-01 0.210D+00 0.277D-01-0.560D+00-0.217D+00 0.658D+00
 Coeff-Com:  0.865D+00
 Coeff:      0.258D-04 0.443D-04-0.986D-03-0.127D-02-0.916D-02-0.184D-01
 Coeff:      0.455D-01 0.210D+00 0.277D-01-0.560D+00-0.217D+00 0.658D+00
 Coeff:      0.865D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.54D-05 MaxDP=7.12D-03 DE=-1.29D-05 OVMax= 1.51D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  9.47D-01 -1.22D-02  5.24D-01  9.71D-01  8.26D-01
                    CP:  7.54D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.70D+00  1.42D+00
 E= -2747.58805589877     Delta-E=       -0.000001350573 Rises=F Damp=F
 DIIS: error= 6.82D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58805589877     IErMin=14 ErrMin= 6.82D-06
 ErrMax= 6.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-07 BMatP= 4.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-05 0.664D-05 0.137D-03 0.978D-03 0.169D-02-0.725D-02
 Coeff-Com: -0.185D-01-0.235D-01 0.117D+00 0.112D+00-0.218D+00-0.163D+00
 Coeff-Com:  0.327D+00 0.872D+00
 Coeff:      0.750D-05 0.664D-05 0.137D-03 0.978D-03 0.169D-02-0.725D-02
 Coeff:     -0.185D-01-0.235D-01 0.117D+00 0.112D+00-0.218D+00-0.163D+00
 Coeff:      0.327D+00 0.872D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.85D-05 MaxDP=2.15D-03 DE=-1.35D-06 OVMax= 4.22D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.11D-06    CP:  9.47D-01 -1.22D-02  5.24D-01  9.72D-01  8.28D-01
                    CP:  7.53D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.79D+00  1.57D+00  1.79D+00
 E= -2747.58805605241     Delta-E=       -0.000000153637 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58805605241     IErMin=15 ErrMin= 3.84D-06
 ErrMax= 3.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-05-0.606D-05 0.288D-03 0.584D-03 0.259D-02 0.159D-02
 Coeff-Com: -0.171D-01-0.562D-01 0.349D-01 0.171D+00-0.280D-01-0.218D+00
 Coeff-Com: -0.898D-01 0.350D+00 0.849D+00
 Coeff:     -0.173D-05-0.606D-05 0.288D-03 0.584D-03 0.259D-02 0.159D-02
 Coeff:     -0.171D-01-0.562D-01 0.349D-01 0.171D+00-0.280D-01-0.218D+00
 Coeff:     -0.898D-01 0.350D+00 0.849D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.67D-06 MaxDP=8.69D-04 DE=-1.54D-07 OVMax= 2.06D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.47D-01 -1.22D-02  5.24D-01  9.72D-01  8.29D-01
                    CP:  7.56D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.81D+00  1.62D+00  2.14D+00  1.28D+00
 E= -2747.58805609323     Delta-E=       -0.000000040819 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58805609323     IErMin=16 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 3.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05-0.243D-05 0.277D-04-0.111D-03 0.859D-04 0.131D-02
 Coeff-Com:  0.159D-03-0.405D-02-0.126D-01 0.702D-02 0.274D-01-0.420D-02
 Coeff-Com: -0.589D-01-0.889D-01 0.102D+00 0.103D+01
 Coeff:     -0.139D-05-0.243D-05 0.277D-04-0.111D-03 0.859D-04 0.131D-02
 Coeff:      0.159D-03-0.405D-02-0.126D-01 0.702D-02 0.274D-01-0.420D-02
 Coeff:     -0.589D-01-0.889D-01 0.102D+00 0.103D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=2.34D-04 DE=-4.08D-08 OVMax= 1.18D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.28D-07    CP:  9.47D-01 -1.22D-02  5.24D-01  9.72D-01  8.29D-01
                    CP:  7.58D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.81D+00  1.63D+00  2.19D+00  1.30D+00
                    CP:  1.26D+00
 E= -2747.58805611510     Delta-E=       -0.000000021873 Rises=F Damp=F
 DIIS: error= 2.62D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58805611510     IErMin=17 ErrMin= 2.62D-06
 ErrMax= 2.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-06 0.211D-05-0.155D-03-0.317D-03-0.139D-02-0.785D-03
 Coeff-Com:  0.965D-02 0.321D-01-0.204D-01-0.965D-01 0.187D-01 0.121D+00
 Coeff-Com:  0.441D-01-0.210D+00-0.470D+00 0.146D+00 0.143D+01
 Coeff:      0.547D-06 0.211D-05-0.155D-03-0.317D-03-0.139D-02-0.785D-03
 Coeff:      0.965D-02 0.321D-01-0.204D-01-0.965D-01 0.187D-01 0.121D+00
 Coeff:      0.441D-01-0.210D+00-0.470D+00 0.146D+00 0.143D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=3.48D-04 DE=-2.19D-08 OVMax= 1.71D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.47D-07    CP:  9.47D-01 -1.22D-02  5.24D-01  9.72D-01  8.30D-01
                    CP:  7.59D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.81D+00  1.63D+00  2.19D+00  1.31D+00
                    CP:  1.57D+00  2.20D+00
 E= -2747.58805614229     Delta-E=       -0.000000027182 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58805614229     IErMin=18 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-09 BMatP= 8.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.947D-06 0.146D-05-0.555D-04 0.914D-04-0.294D-03-0.150D-02
 Coeff-Com:  0.198D-02 0.110D-01 0.652D-02-0.279D-01-0.153D-01 0.261D-01
 Coeff-Com:  0.545D-01 0.247D-01-0.178D+00-0.906D+00 0.323D+00 0.168D+01
 Coeff:      0.947D-06 0.146D-05-0.555D-04 0.914D-04-0.294D-03-0.150D-02
 Coeff:      0.198D-02 0.110D-01 0.652D-02-0.279D-01-0.153D-01 0.261D-01
 Coeff:      0.545D-01 0.247D-01-0.178D+00-0.906D+00 0.323D+00 0.168D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=6.90D-04 DE=-2.72D-08 OVMax= 2.48D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.47D-01 -1.21D-02  5.24D-01  9.72D-01  8.30D-01
                    CP:  7.60D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00  1.62D+00  2.12D+00  1.24D+00
                    CP:  2.12D+00  3.00D+00  2.18D+00
 E= -2747.58805616906     Delta-E=       -0.000000026774 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58805616906     IErMin=19 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-09 BMatP= 4.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-06-0.130D-05 0.853D-04 0.936D-04 0.648D-03 0.514D-03
 Coeff-Com: -0.470D-02-0.166D-01 0.689D-02 0.475D-01-0.194D-02-0.600D-01
 Coeff-Com: -0.317D-01 0.895D-01 0.276D+00 0.144D+00-0.839D+00-0.391D+00
 Coeff-Com:  0.178D+01
 Coeff:     -0.403D-06-0.130D-05 0.853D-04 0.936D-04 0.648D-03 0.514D-03
 Coeff:     -0.470D-02-0.166D-01 0.689D-02 0.475D-01-0.194D-02-0.600D-01
 Coeff:     -0.317D-01 0.895D-01 0.276D+00 0.144D+00-0.839D+00-0.391D+00
 Coeff:      0.178D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.51D-06 MaxDP=3.60D-04 DE=-2.68D-08 OVMax= 1.99D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.86D-07    CP:  9.47D-01 -1.21D-02  5.24D-01  9.72D-01  8.31D-01
                    CP:  7.62D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00  1.61D+00  2.05D+00  1.17D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  2.24D+00
 E= -2747.58805617955     Delta-E=       -0.000000010486 Rises=F Damp=F
 DIIS: error= 4.26D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805617955     IErMin=20 ErrMin= 4.26D-07
 ErrMax= 4.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-10 BMatP= 1.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-07-0.270D-06 0.112D-04-0.498D-04 0.479D-04 0.532D-03
 Coeff-Com: -0.304D-03-0.275D-02-0.256D-02 0.689D-02 0.321D-02-0.469D-02
 Coeff-Com: -0.130D-01-0.768D-02 0.500D-01 0.291D+00-0.136D+00-0.546D+00
 Coeff-Com:  0.137D+00 0.122D+01
 Coeff:     -0.565D-07-0.270D-06 0.112D-04-0.498D-04 0.479D-04 0.532D-03
 Coeff:     -0.304D-03-0.275D-02-0.256D-02 0.689D-02 0.321D-02-0.469D-02
 Coeff:     -0.130D-01-0.768D-02 0.500D-01 0.291D+00-0.136D+00-0.546D+00
 Coeff:      0.137D+00 0.122D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=2.46D-04 DE=-1.05D-08 OVMax= 8.00D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58805618133     Delta-E=       -0.000000001784 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805618133     IErMin=20 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-10 BMatP= 4.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.566D-07-0.183D-04-0.151D-04-0.114D-03-0.363D-04 0.930D-03
 Coeff-Com:  0.321D-02-0.147D-02-0.906D-02 0.294D-03 0.120D-01 0.547D-02
 Coeff-Com: -0.221D-01-0.585D-01 0.105D-01 0.198D+00 0.126D-01-0.477D+00
 Coeff-Com:  0.209D+00 0.112D+01
 Coeff:      0.566D-07-0.183D-04-0.151D-04-0.114D-03-0.363D-04 0.930D-03
 Coeff:      0.321D-02-0.147D-02-0.906D-02 0.294D-03 0.120D-01 0.547D-02
 Coeff:     -0.221D-01-0.585D-01 0.105D-01 0.198D+00 0.126D-01-0.477D+00
 Coeff:      0.209D+00 0.112D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.10D-07 MaxDP=1.04D-04 DE=-1.78D-09 OVMax= 3.14D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.90D-07    CP:  1.00D+00
 E= -2747.58805618174     Delta-E=       -0.000000000407 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805618174     IErMin=20 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-11 BMatP= 1.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-05 0.940D-05-0.165D-04-0.985D-04 0.166D-03 0.836D-03
 Coeff-Com:  0.358D-03-0.230D-02-0.383D-03 0.205D-02 0.322D-02-0.158D-02
 Coeff-Com: -0.199D-01-0.728D-01 0.702D-01 0.148D+00-0.135D+00-0.310D+00
 Coeff-Com:  0.243D+00 0.107D+01
 Coeff:     -0.355D-05 0.940D-05-0.165D-04-0.985D-04 0.166D-03 0.836D-03
 Coeff:      0.358D-03-0.230D-02-0.383D-03 0.205D-02 0.322D-02-0.158D-02
 Coeff:     -0.199D-01-0.728D-01 0.702D-01 0.148D+00-0.135D+00-0.310D+00
 Coeff:      0.243D+00 0.107D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.03D-07 MaxDP=5.69D-05 DE=-4.07D-10 OVMax= 1.40D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.19D-07    CP:  1.00D+00  1.33D+00
 E= -2747.58805618179     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805618179     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-11 BMatP= 4.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.989D-06-0.163D-05-0.333D-04-0.550D-04-0.694D-04 0.818D-04
 Coeff-Com:  0.275D-03 0.278D-04-0.582D-03 0.446D-04 0.275D-02 0.413D-02
 Coeff-Com: -0.158D-01-0.251D-01 0.281D-01 0.809D-01-0.990D-01-0.255D+00
 Coeff-Com:  0.155D+00 0.112D+01
 Coeff:      0.989D-06-0.163D-05-0.333D-04-0.550D-04-0.694D-04 0.818D-04
 Coeff:      0.275D-03 0.278D-04-0.582D-03 0.446D-04 0.275D-02 0.413D-02
 Coeff:     -0.158D-01-0.251D-01 0.281D-01 0.809D-01-0.990D-01-0.255D+00
 Coeff:      0.155D+00 0.112D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.09D-05 DE=-5.55D-11 OVMax= 7.26D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.58D-08    CP:  1.00D+00  1.47D+00  1.21D+00
 E= -2747.58805618190     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 9.23D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805618190     IErMin=20 ErrMin= 9.23D-08
 ErrMax= 9.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-11 BMatP= 2.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-05 0.110D-04-0.402D-04-0.113D-03-0.149D-03 0.348D-03
 Coeff-Com:  0.680D-04-0.137D-03-0.677D-03 0.136D-03 0.501D-02 0.240D-01
 Coeff-Com: -0.247D-01-0.474D-01 0.539D-01 0.100D+00-0.131D+00-0.371D+00
 Coeff-Com:  0.217D+00 0.117D+01
 Coeff:      0.197D-05 0.110D-04-0.402D-04-0.113D-03-0.149D-03 0.348D-03
 Coeff:      0.680D-04-0.137D-03-0.677D-03 0.136D-03 0.501D-02 0.240D-01
 Coeff:     -0.247D-01-0.474D-01 0.539D-01 0.100D+00-0.131D+00-0.371D+00
 Coeff:      0.217D+00 0.117D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.09D-08 MaxDP=8.90D-06 DE=-1.11D-10 OVMax= 5.47D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.66D-08    CP:  1.00D+00  1.49D+00  1.40D+00  1.94D+00
 E= -2747.58805618182     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 7.22D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58805618190     IErMin=20 ErrMin= 7.22D-08
 ErrMax= 7.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.65D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-05 0.383D-04 0.965D-04 0.169D-04-0.301D-03-0.957D-05
 Coeff-Com:  0.357D-03 0.238D-03-0.185D-02-0.393D-02 0.273D-02 0.226D-01
 Coeff-Com: -0.293D-02-0.664D-01 0.333D-01 0.191D+00 0.102D-01-0.739D+00
 Coeff-Com: -0.275D+00 0.183D+01
 Coeff:      0.528D-05 0.383D-04 0.965D-04 0.169D-04-0.301D-03-0.957D-05
 Coeff:      0.357D-03 0.238D-03-0.185D-02-0.393D-02 0.273D-02 0.226D-01
 Coeff:     -0.293D-02-0.664D-01 0.333D-01 0.191D+00 0.102D-01-0.739D+00
 Coeff:     -0.275D+00 0.183D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.20D-05 DE= 8.00D-11 OVMax= 6.26D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.02D-08    CP:  1.00D+00  1.47D+00  1.81D+00  3.00D+00  2.78D+00
 E= -2747.58805618192     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 4.94D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805618192     IErMin=20 ErrMin= 4.94D-08
 ErrMax= 4.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.40D-12 BMatP= 6.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-04 0.736D-04 0.847D-04-0.233D-03-0.305D-04 0.105D-03
 Coeff-Com:  0.456D-03-0.426D-03-0.407D-02-0.172D-01 0.214D-01 0.346D-01
 Coeff-Com: -0.498D-01-0.684D-01 0.119D+00 0.287D+00-0.261D+00-0.914D+00
 Coeff-Com:  0.176D+00 0.168D+01
 Coeff:      0.340D-04 0.736D-04 0.847D-04-0.233D-03-0.305D-04 0.105D-03
 Coeff:      0.456D-03-0.426D-03-0.407D-02-0.172D-01 0.214D-01 0.346D-01
 Coeff:     -0.498D-01-0.684D-01 0.119D+00 0.287D+00-0.261D+00-0.914D+00
 Coeff:      0.176D+00 0.168D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=1.85D-05 DE=-9.37D-11 OVMax= 6.84D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.61D-08    CP:  1.00D+00  1.47D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00
 E= -2747.58805618193     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58805618193     IErMin=20 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-12 BMatP= 3.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-04 0.841D-05 0.782D-04-0.211D-04-0.136D-03 0.118D-03
 Coeff-Com:  0.829D-03 0.153D-03-0.945D-02-0.212D-02 0.179D-01 0.113D-01
 Coeff-Com: -0.505D-01-0.381D-01 0.130D+00 0.228D+00-0.266D+00-0.776D+00
 Coeff-Com:  0.684D+00 0.107D+01
 Coeff:     -0.252D-04 0.841D-05 0.782D-04-0.211D-04-0.136D-03 0.118D-03
 Coeff:      0.829D-03 0.153D-03-0.945D-02-0.212D-02 0.179D-01 0.113D-01
 Coeff:     -0.505D-01-0.381D-01 0.130D+00 0.228D+00-0.266D+00-0.776D+00
 Coeff:      0.684D+00 0.107D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.48D-08 MaxDP=1.19D-05 DE=-1.36D-11 OVMax= 3.93D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  1.48D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.58D+00
 E= -2747.58805618186     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 6.51D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58805618193     IErMin=20 ErrMin= 6.51D-09
 ErrMax= 6.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-13 BMatP= 1.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-04 0.293D-04 0.119D-04 0.883D-05-0.976D-04 0.213D-03
 Coeff-Com:  0.996D-03 0.321D-02-0.642D-02-0.628D-02 0.171D-01 0.731D-02
 Coeff-Com: -0.448D-01-0.481D-01 0.133D+00 0.202D+00-0.258D+00-0.335D+00
 Coeff-Com:  0.306D+00 0.103D+01
 Coeff:     -0.488D-04 0.293D-04 0.119D-04 0.883D-05-0.976D-04 0.213D-03
 Coeff:      0.996D-03 0.321D-02-0.642D-02-0.628D-02 0.171D-01 0.731D-02
 Coeff:     -0.448D-01-0.481D-01 0.133D+00 0.202D+00-0.258D+00-0.335D+00
 Coeff:      0.306D+00 0.103D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.47D-08 MaxDP=5.23D-06 DE= 6.46D-11 OVMax= 1.44D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.95D-09    CP:  1.00D+00  1.51D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  1.75D+00  1.67D+00
 E= -2747.58805618191     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 4.06D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58805618193     IErMin=20 ErrMin= 4.06D-09
 ErrMax= 4.06D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.72D-14 BMatP= 2.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-04-0.696D-05 0.938D-04 0.516D-04-0.126D-03-0.268D-03
 Coeff-Com:  0.126D-02 0.193D-03-0.259D-02-0.234D-03 0.812D-02-0.145D-02
 Coeff-Com: -0.266D-01-0.684D-02 0.857D-01 0.427D-01-0.178D+00-0.691D-01
 Coeff-Com:  0.292D+00 0.855D+00
 Coeff:     -0.437D-04-0.696D-05 0.938D-04 0.516D-04-0.126D-03-0.268D-03
 Coeff:      0.126D-02 0.193D-03-0.259D-02-0.234D-03 0.812D-02-0.145D-02
 Coeff:     -0.266D-01-0.684D-02 0.857D-01 0.427D-01-0.178D+00-0.691D-01
 Coeff:      0.292D+00 0.855D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.50D-09 MaxDP=1.16D-06 DE=-5.00D-11 OVMax= 2.21D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.13D-09    CP:  1.00D+00  1.51D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.78D+00  1.87D+00  1.01D+00
 E= -2747.58805618190     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 9.28D-10 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58805618193     IErMin=20 ErrMin= 9.28D-10
 ErrMax= 9.28D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.18D-15 BMatP= 4.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D-05-0.273D-05-0.201D-04-0.716D-04-0.785D-04 0.357D-03
 Coeff-Com:  0.654D-03-0.590D-03-0.207D-02 0.274D-02 0.494D-02-0.515D-02
 Coeff-Com: -0.203D-01 0.694D-02 0.500D-01-0.172D-01-0.683D-01-0.530D-01
 Coeff-Com:  0.230D+00 0.871D+00
 Coeff:      0.966D-05-0.273D-05-0.201D-04-0.716D-04-0.785D-04 0.357D-03
 Coeff:      0.654D-03-0.590D-03-0.207D-02 0.274D-02 0.494D-02-0.515D-02
 Coeff:     -0.203D-01 0.694D-02 0.500D-01-0.172D-01-0.683D-01-0.530D-01
 Coeff:      0.230D+00 0.871D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.02D-09 MaxDP=5.03D-07 DE= 1.82D-11 OVMax= 6.03D-08

 Error on total polarization charges =  0.01373
 SCF Done:  E(UBHandHLYP) =  -2747.58805618     A.U. after   30 cycles
            NFock= 30  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739165926610D+03 PE=-9.678952569847D+03 EE= 2.606333872583D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 19:55:56 2021, MaxMem=  4294967296 cpu:      5368.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18193083D+03


 **** Warning!!: The largest beta MO coefficient is  0.17635731D+03

 Leave Link  801 at Thu Jul  1 19:55:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 19:55:59 2021, MaxMem=  4294967296 cpu:        45.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 19:56:00 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 20:01:43 2021, MaxMem=  4294967296 cpu:      4738.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.91D+00 7.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-01 2.13D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.53D-03 7.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.50D-05 6.85D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.01D-07 4.32D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-09 4.44D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-11 4.83D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-13 2.76D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.45D-15 3.80D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-15 4.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.37 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 20:24:44 2021, MaxMem=  4294967296 cpu:     19580.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Thu Jul  1 20:25:02 2021, MaxMem=  4294967296 cpu:       240.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 20:25:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 20:29:07 2021, MaxMem=  4294967296 cpu:      3478.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.79504063D-01-3.20353385D+00 9.49271593D-03
 Polarizability= 1.71097750D+02 1.53424914D+00 1.62172458D+02
                -9.17739210D+00 9.74774951D-01 1.32835468D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000620969   -0.000541447   -0.000615679
      2        6           0.000002793    0.000137994    0.000921109
      3        6          -0.000388709    0.000338863    0.000241035
      4        1          -0.000494950    0.000212771   -0.000615173
      5        1           0.000153029    0.000101049    0.000162319
      6        1          -0.000598869    0.000191064   -0.000112195
      7        7           0.001305228   -0.001166763   -0.001127732
      8        1           0.000306736    0.000200697    0.000319605
      9        1           0.000241776    0.000159434   -0.000104744
     10        1           0.000004360   -0.000107503   -0.000315785
     11        8           0.000323867    0.000390313   -0.000119705
     12        1           0.000599132   -0.000480004   -0.000329583
     13        8           0.000240371    0.000006608   -0.000431461
     14        1          -0.000141798    0.000265478    0.000122460
     15        6          -0.000161382    0.000517133   -0.000520810
     16        8          -0.001126160   -0.000200842   -0.000506551
     17        1           0.000303116    0.000208457   -0.000591432
     18        1          -0.000350234   -0.000238021    0.000456823
     19        1           0.000617360    0.000753035   -0.000381538
     20        6          -0.000512800    0.000891146    0.000718535
     21        1           0.000013741   -0.000133941   -0.000257528
     22        7           0.000680794    0.000780455    0.000375021
     23        6           0.000894457   -0.000503605    0.000993135
     24        1          -0.002150520   -0.000897842   -0.000855071
     25        8           0.000353586    0.000338612    0.000146043
     26        1           0.000310643   -0.000151582    0.000413498
     27       29          -0.000017072   -0.000502448    0.002282774
     28       17           0.000212472   -0.000569111   -0.000267369
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002282774 RMS     0.000608569
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 20:29:07 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.011287222 RMS     0.001764449
 Search for a local minimum.
 Step number   2 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17644D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.17D-03 DEPred=-1.21D-03 R=-9.64D-01
 Trust test=-9.64D-01 RLast= 7.64D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.64565.
 Iteration  1 RMS(Cart)=  0.17947753 RMS(Int)=  0.00589772
 Iteration  2 RMS(Cart)=  0.01487507 RMS(Int)=  0.00005036
 Iteration  3 RMS(Cart)=  0.00010252 RMS(Int)=  0.00002793
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002793
 ITry= 1 IFail=0 DXMaxC= 7.38D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86530  -0.00023  -0.00570   0.00000  -0.00570   2.85960
    R2        2.46810   0.00037  -0.00638   0.00000  -0.00638   2.46172
    R3        2.29818   0.00001  -0.00303   0.00000  -0.00303   2.29515
    R4        2.88977  -0.00108  -0.00205   0.00000  -0.00205   2.88772
    R5        2.77923   0.00000  -0.00475   0.00000  -0.00475   2.77448
    R6        2.05225   0.00044  -0.00027   0.00000  -0.00027   2.05198
    R7        2.05001   0.00070  -0.00024   0.00000  -0.00024   2.04977
    R8        2.04980   0.00002  -0.00135   0.00000  -0.00135   2.04844
    R9        2.04942  -0.00034  -0.00131   0.00000  -0.00131   2.04810
   R10        1.91098  -0.00020   0.00948   0.00000   0.00948   1.92046
   R11        1.90764   0.00017  -0.00199   0.00000  -0.00199   1.90565
   R12        3.83254  -0.00025  -0.00103   0.00000  -0.00103   3.83150
   R13        1.81423   0.00037  -0.00261   0.00000  -0.00261   1.81161
   R14        2.05124  -0.00027  -0.00203   0.00000  -0.00203   2.04921
   R15        2.05111  -0.00019  -0.00192   0.00000  -0.00192   2.04920
   R16        2.05039  -0.00065  -0.00177   0.00000  -0.00177   2.04862
   R17        2.89107  -0.00106  -0.00262   0.00000  -0.00262   2.88844
   R18        2.29172  -0.00101  -0.00556   0.00000  -0.00556   2.28616
   R19        1.90843   0.00023  -0.00200   0.00000  -0.00200   1.90643
   R20        2.87006  -0.00200  -0.00582   0.00000  -0.00582   2.86424
   R21        2.47345   0.00000  -0.00250   0.00000  -0.00250   2.47095
   R22        1.91145  -0.00001   0.00762   0.00000   0.00762   1.91907
   R23        2.78483   0.00209  -0.00451   0.00000  -0.00451   2.78032
   R24        3.83476   0.00173   0.00104   0.00000   0.00104   3.83579
   R25        2.05210  -0.00039  -0.00013   0.00000  -0.00013   2.05196
   R26        1.81154   0.00158  -0.00142   0.00000  -0.00142   1.81012
   R27        4.28508   0.00059   0.03023   0.00000   0.03023   4.31531
    A1        2.08066  -0.00125   0.00357   0.00000   0.00357   2.08423
    A2        2.12414   0.00073  -0.00498   0.00000  -0.00497   2.11917
    A3        2.07799   0.00051   0.00130   0.00000   0.00130   2.07929
    A4        1.92565  -0.00165  -0.00947   0.00000  -0.00947   1.91617
    A5        1.87668   0.00116  -0.00078   0.00000  -0.00077   1.87591
    A6        1.89571   0.00022  -0.00071   0.00000  -0.00072   1.89499
    A7        1.94164  -0.00057   0.00160   0.00000   0.00161   1.94325
    A8        1.90612   0.00060   0.00346   0.00000   0.00347   1.90959
    A9        1.91740   0.00026   0.00570   0.00000   0.00571   1.92311
   A10        1.93918  -0.00045  -0.00314   0.00000  -0.00314   1.93604
   A11        1.90190   0.00022   0.00067   0.00000   0.00067   1.90256
   A12        1.94032  -0.00048   0.00061   0.00000   0.00061   1.94093
   A13        1.89893   0.00031   0.00178   0.00000   0.00178   1.90071
   A14        1.89965   0.00020  -0.00103   0.00000  -0.00103   1.89863
   A15        1.88258   0.00023   0.00127   0.00000   0.00127   1.88385
   A16        1.92370   0.00119  -0.00419   0.00000  -0.00417   1.91954
   A17        1.92762   0.00004  -0.00138   0.00000  -0.00127   1.92634
   A18        1.98663  -0.00276  -0.00471   0.00000  -0.00464   1.98199
   A19        1.85587  -0.00012   0.00885   0.00000   0.00879   1.86466
   A20        1.81816   0.00100   0.02797   0.00000   0.02795   1.84610
   A21        1.94444   0.00090  -0.02442   0.00000  -0.02436   1.92008
   A22        1.98922  -0.00052  -0.00643   0.00000  -0.00643   1.98279
   A23        1.89808  -0.00015   0.00192   0.00000   0.00192   1.90000
   A24        1.90104   0.00047   0.00049   0.00000   0.00049   1.90153
   A25        1.93229   0.00011   0.00067   0.00000   0.00068   1.93297
   A26        1.88797   0.00001  -0.00321   0.00000  -0.00321   1.88476
   A27        1.89895   0.00096   0.00301   0.00000   0.00301   1.90196
   A28        1.94445  -0.00139  -0.00288   0.00000  -0.00288   1.94157
   A29        2.11478   0.00121   0.00884   0.00000   0.00884   2.12363
   A30        2.07954   0.00238   0.00397   0.00000   0.00397   2.08352
   A31        2.08787  -0.00362  -0.01251   0.00000  -0.01251   2.07537
   A32        1.85942   0.00052   0.00596   0.00000   0.00598   1.86539
   A33        1.91420  -0.00301  -0.00237   0.00000  -0.00239   1.91180
   A34        1.91922  -0.00338  -0.01583   0.00000  -0.01584   1.90338
   A35        1.92071  -0.00096  -0.01183   0.00000  -0.01181   1.90890
   A36        1.88530  -0.00289   0.00063   0.00000   0.00061   1.88591
   A37        1.96202   0.00927   0.02259   0.00000   0.02258   1.98460
   A38        1.90314  -0.00174   0.00552   0.00000   0.00567   1.90881
   A39        1.92398  -0.00122   0.01430   0.00000   0.01438   1.93836
   A40        1.91557   0.00074  -0.00486   0.00000  -0.00487   1.91070
   A41        1.87387   0.00455   0.01268   0.00000   0.01278   1.88665
   A42        1.92208  -0.00141  -0.02132   0.00000  -0.02134   1.90073
   A43        1.92472  -0.00088  -0.00660   0.00000  -0.00664   1.91807
   A44        1.99147  -0.00153  -0.00935   0.00000  -0.00935   1.98212
   A45        1.70685  -0.00152  -0.02956   0.00000  -0.02956   1.67729
   A46        1.68517  -0.00112  -0.00983   0.00000  -0.00983   1.67534
   A47        3.39202  -0.00264  -0.03939   0.00000  -0.03939   3.35263
   A48        3.00058   0.01129   0.07997   0.00000   0.07997   3.08055
    D1       -1.33625   0.00034   0.01053   0.00000   0.01053  -1.32572
    D2        2.82659   0.00128   0.01465   0.00000   0.01465   2.84124
    D3        0.75253   0.00021   0.00869   0.00000   0.00869   0.76122
    D4        1.77480  -0.00031   0.00679   0.00000   0.00679   1.78159
    D5       -0.34555   0.00064   0.01091   0.00000   0.01091  -0.33464
    D6       -2.41961  -0.00043   0.00495   0.00000   0.00495  -2.41466
    D7       -0.10589   0.00025   0.01629   0.00000   0.01629  -0.08960
    D8        3.06543   0.00088   0.02006   0.00000   0.02006   3.08549
    D9       -1.06994   0.00000  -0.00093   0.00000  -0.00093  -1.07086
   D10        3.12118  -0.00026  -0.00162   0.00000  -0.00161   3.11957
   D11        1.04859  -0.00038  -0.00397   0.00000  -0.00397   1.04462
   D12        1.01139   0.00000  -0.00702   0.00000  -0.00701   1.00438
   D13       -1.08068  -0.00025  -0.00770   0.00000  -0.00770  -1.08838
   D14        3.12992  -0.00038  -0.01006   0.00000  -0.01006   3.11986
   D15        3.13078   0.00036   0.00356   0.00000   0.00355   3.13433
   D16        1.03871   0.00011   0.00287   0.00000   0.00287   1.04157
   D17       -1.03388  -0.00002   0.00051   0.00000   0.00051  -1.03337
   D18       -1.68077  -0.00083   0.02355   0.00000   0.02355  -1.65722
   D19        2.55683  -0.00144   0.01609   0.00000   0.01608   2.57291
   D20        0.35442  -0.00052   0.05310   0.00000   0.05311   0.40752
   D21        2.49209   0.00079   0.03472   0.00000   0.03472   2.52681
   D22        0.44650   0.00019   0.02726   0.00000   0.02725   0.47375
   D23       -1.75591   0.00111   0.06426   0.00000   0.06427  -1.69163
   D24        0.37930   0.00024   0.02540   0.00000   0.02540   0.40470
   D25       -1.66628  -0.00037   0.01793   0.00000   0.01793  -1.64835
   D26        2.41449   0.00055   0.05494   0.00000   0.05495   2.46945
   D27        2.24899  -0.00192   0.02197   0.00000   0.02192   2.27091
   D28       -1.93841  -0.00132   0.03283   0.00000   0.03276  -1.90565
   D29        0.05546  -0.00051   0.04655   0.00000   0.04668   0.10213
   D30       -1.08542  -0.00179  -0.01180   0.00000  -0.01179  -1.09720
   D31        0.96759   0.00199   0.01601   0.00000   0.01600   0.98359
   D32        3.09094   0.00058   0.01382   0.00000   0.01381   3.10475
   D33        3.11282  -0.00228  -0.01647   0.00000  -0.01646   3.09636
   D34       -1.11735   0.00150   0.01134   0.00000   0.01133  -1.10603
   D35        1.00599   0.00009   0.00914   0.00000   0.00914   1.01514
   D36        1.03296  -0.00206  -0.01268   0.00000  -0.01267   1.02029
   D37        3.08597   0.00172   0.01513   0.00000   0.01512   3.10109
   D38       -1.07387   0.00030   0.01294   0.00000   0.01294  -1.06094
   D39        1.55051   0.00063   0.14712   0.00000   0.14712   1.69763
   D40       -0.53389   0.00045   0.11901   0.00000   0.11902  -0.41486
   D41       -2.62984  -0.00042   0.13168   0.00000   0.13166  -2.49818
   D42       -1.54298   0.00135   0.13874   0.00000   0.13874  -1.40424
   D43        2.65581   0.00117   0.11063   0.00000   0.11065   2.76645
   D44        0.55986   0.00029   0.12329   0.00000   0.12328   0.68314
   D45        3.01272   0.00179   0.05395   0.00000   0.05394   3.06666
   D46       -0.17600   0.00106   0.06227   0.00000   0.06228  -0.11373
   D47        0.62623   0.00060  -0.07938   0.00000  -0.07934   0.54689
   D48        2.69723   0.00051  -0.05629   0.00000  -0.05632   2.64091
   D49       -1.49168   0.00106  -0.07827   0.00000  -0.07827  -1.56995
   D50        2.66633  -0.00112  -0.08038   0.00000  -0.08036   2.58597
   D51       -1.54585  -0.00121  -0.05729   0.00000  -0.05734  -1.60319
   D52        0.54842  -0.00066  -0.07927   0.00000  -0.07929   0.46913
   D53       -1.51466   0.00072  -0.07288   0.00000  -0.07283  -1.58749
   D54        0.55634   0.00063  -0.04979   0.00000  -0.04981   0.50653
   D55        2.65061   0.00118  -0.07177   0.00000  -0.07176   2.57885
   D56       -0.22781  -0.00276  -0.13928   0.00000  -0.13931  -0.36712
   D57       -2.25043   0.00006  -0.13828   0.00000  -0.13830  -2.38873
   D58        1.91025  -0.00265  -0.13839   0.00000  -0.13835   1.77190
         Item               Value     Threshold  Converged?
 Maximum Force            0.011287     0.000450     NO 
 RMS     Force            0.001764     0.000300     NO 
 Maximum Displacement     0.737687     0.001800     NO 
 RMS     Displacement     0.183385     0.001200     NO 
 Predicted change in Energy=-4.987411D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 20:29:12 2021, MaxMem=  4294967296 cpu:        63.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.278714    1.125575   -0.042274
      2          6           0        2.796727   -0.210795    0.443176
      3          6           0        3.782386   -0.784096   -0.574143
      4          1           0        3.299016   -0.950065   -1.530889
      5          1           0        4.162086   -1.729474   -0.203849
      6          1           0        4.626112   -0.119652   -0.720032
      7          7           0        1.638012   -1.094695    0.621177
      8          1           0        3.303327   -0.061453    1.391937
      9          1           0        1.328160   -1.070485    1.588753
     10          1           0        1.890788   -2.049811    0.419230
     11          8           0        3.043123    2.177033    0.042050
     12          1           0        3.873188    2.013041    0.492756
     13          8           0        1.177126    1.233917   -0.542149
     14          1           0       -3.127342   -1.598948   -0.253948
     15          6           0       -3.660542   -0.678904   -0.466386
     16          8           0       -1.076531    0.212938    1.296144
     17          1           0       -1.879323   -0.193113   -2.131608
     18          1           0       -4.088453   -0.743280   -1.460693
     19          1           0       -4.474186   -0.571954    0.241980
     20          6           0       -2.160842    0.657088    0.995177
     21          1           0       -1.289400    1.253549   -1.680880
     22          7           0       -1.582748    0.346010   -1.332141
     23          6           0       -2.714973    0.520641   -0.408971
     24          1           0       -3.706739    1.609946    1.570581
     25          8           0       -2.895631    1.231420    1.911678
     26          1           0       -3.261248    1.424607   -0.660975
     27         29           0        0.028367   -0.553840   -0.486729
     28         17           0       -0.355553   -2.619413   -1.381532
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513237   0.000000
     3  C    2.488124   1.528115   0.000000
     4  H    2.750504   2.166967   1.084691   0.000000
     5  H    3.424107   2.142250   1.083988   1.764484   0.000000
     6  H    2.742302   2.169795   1.083810   1.763026   1.753081
     7  N    2.404218   1.468191   2.474591   2.722360   2.730305
     8  H    2.125049   1.085861   2.148763   3.054925   2.462985
     9  H    2.895942   2.051366   3.283803   3.692010   3.417430
    10  H    3.232112   2.050190   2.483338   2.644903   2.376897
    11  O    1.302688   2.433790   3.113597   3.509752   4.071037
    12  H    1.901631   2.471168   2.995079   3.633842   3.817741
    13  O    1.214541   2.383520   3.295570   3.201531   4.219731
    14  H    6.057497   6.124340   6.964973   6.584049   7.290769
    15  C    6.221799   6.537794   7.444451   7.045718   7.897224
    16  O    3.725847   3.988638   5.301049   5.337612   5.784985
    17  H    4.836685   5.338096   5.901687   5.267735   6.524975
    18  H    6.785672   7.163376   7.920716   7.390696   8.403787
    19  H    6.968792   7.282657   8.299521   7.981773   8.724897
    20  C    4.583169   5.063143   6.313615   6.226877   6.863874
    21  H    3.928465   4.832427   5.576726   5.092344   6.387390
    22  N    4.145162   4.758318   5.535013   5.054793   6.211586
    23  C    5.043543   5.624944   6.629125   6.292038   7.238718
    24  H    6.217843   6.846986   8.149741   8.077956   8.730335
    25  O    5.531996   6.053050   7.405236   7.415106   7.940638
    26  H    5.582417   6.371244   7.382322   7.030851   8.078557
    27  Cu   2.842892   2.940446   3.762090   3.456069   4.306945
    28  Cl   4.770525   4.366677   4.598130   4.020560   4.752683
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417352   0.000000
     8  H    2.492701   2.105928   0.000000
     9  H    4.136551   1.016266   2.226694   0.000000
    10  H    3.536302   1.008427   2.625831   1.625857   0.000000
    11  O    2.891605   3.607482   2.626922   3.984942   4.397312
    12  H    2.566346   3.830212   2.331694   4.145661   4.521292
    13  O    3.709353   2.643516   3.152683   3.142264   3.495201
    14  H    7.907060   4.871213   6.813687   4.850394   5.083117
    15  C    8.309377   5.424975   7.233954   5.409629   5.786274
    16  O    6.057699   3.087754   4.389490   2.741411   3.833274
    17  H    6.657224   4.556569   6.268379   4.989871   4.916080
    18  H    8.768189   6.103284   7.952408   6.224619   6.402535
    19  H    9.162176   6.146220   7.878625   5.977420   6.536695
    20  C    7.043295   4.199989   5.525474   3.938271   4.906600
    21  H    6.148348   4.402665   5.680192   4.789912   5.043436
    22  N    6.256314   4.032912   5.608954   4.360214   4.568667
    23  C    7.375518   4.755943   6.308886   4.782208   5.339118
    24  H    8.813332   6.064884   7.208781   5.703968   6.786143
    25  O    8.082568   5.256436   6.353639   4.821147   5.991968
    26  H    8.037330   5.656283   7.036794   5.687655   6.307289
    27  Cu   4.624090   2.027545   3.807518   2.502800   2.554859
    28  Cl   5.612787   3.210905   5.255730   3.749221   2.934832
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958663   0.000000
    13  O    2.170876   2.991123   0.000000
    14  H    7.240186   7.912739   5.161068   0.000000
    15  C    7.304384   8.057519   5.202659   1.084395   0.000000
    16  O    4.733072   5.327806   3.082319   3.145083   3.252539
    17  H    5.879869   6.696700   3.728897   2.656977   2.486302
    18  H    7.851487   8.648756   5.699065   1.764124   1.084388
    19  H    8.006675   8.742067   5.984426   1.764838   1.084084
    20  C    5.504538   6.204881   3.719964   2.753931   2.483977
    21  H    4.753111   5.652772   2.716770   3.681156   3.291153
    22  N    5.161370   5.989698   3.004891   2.707606   2.473299
    23  C    6.008555   6.815001   3.959158   2.164887   1.528498
    24  H    6.943964   7.666778   5.334526   3.736523   3.064344
    25  O    6.297499   6.959969   4.754852   3.571360   3.144776
    26  H    6.387917   7.251036   4.444057   3.053766   2.149898
    27  Cu   4.101955   4.725560   2.125745   3.332406   3.691084
    28  Cl   6.048428   6.546361   4.231054   3.161583   3.940307
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.543845   0.000000
    18  H    4.193588   2.373408   0.000000
    19  H    3.642991   3.537055   1.754206   0.000000
    20  C    1.209786   3.252519   3.421697   2.725695   0.000000
    21  H    3.160832   1.626037   3.445360   4.143998   2.876884
    22  N    2.679897   1.008839   2.735257   3.417738   2.418134
    23  C    2.384658   2.043338   2.142443   2.170791   1.515689
    24  H    2.990810   4.505183   3.856423   2.667366   1.904948
    25  O    2.173778   4.405716   4.085970   2.920939   1.307573
    26  H    3.173554   2.586405   2.454292   2.504557   2.131389
    27  Cu   2.233245   2.544609   4.234701   4.561176   2.907752
    28  Cl   3.963833   2.961659   4.178598   4.877604   4.432074
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.015529   0.000000
    23  C    2.046257   1.471282   0.000000
    24  H    4.067253   3.812436   2.467552   0.000000
    25  O    3.935345   3.609706   2.433775   0.957876   0.000000
    26  H    2.226578   2.105040   1.085853   2.283125   2.605675
    27  Cu   2.535579   2.029814   2.947281   4.781789   4.182017
    28  Cl   3.995187   3.209701   4.046317   6.150845   5.667993
                   26         27         28
    26  H    0.000000
    27  Cu   3.842678   0.000000
    28  Cl   5.031537   2.283563   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.14D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.309073   -1.199146   -0.400360
      2          6           0       -2.770832   -0.250797    0.684673
      3          6           0       -3.779096    0.742642    0.108808
      4          1           0       -3.328864    1.340360   -0.676417
      5          1           0       -4.117943    1.400835    0.900638
      6          1           0       -4.645834    0.232149   -0.294685
      7          7           0       -1.582171    0.435727    1.205588
      8          1           0       -3.244120   -0.829957    1.471863
      9          1           0       -1.235755   -0.046990    2.030073
     10          1           0       -1.816196    1.373580    1.492970
     11          8           0       -3.098302   -2.160009   -0.788761
     12          1           0       -3.905402   -2.224988   -0.275532
     13          8           0       -1.231135   -1.063414   -0.943255
     14          1           0        3.157676    1.267539    0.450168
     15          6           0        3.656677    0.555764   -0.198127
     16          8           0        1.119491   -1.051284    1.050510
     17          1           0        1.799417    0.929625   -1.808255
     18          1           0        4.047255    1.082248   -1.061933
     19          1           0        4.493967    0.120449    0.335432
     20          6           0        2.178648   -1.305433    0.524035
     21          1           0        1.187822   -0.554060   -2.070220
     22          7           0        1.519381    0.077176   -1.347096
     23          6           0        2.681369   -0.521577   -0.671855
     24          1           0        3.718895   -2.426191    0.504919
     25          8           0        2.932382   -2.250434    1.022638
     26          1           0        3.192336   -1.200485   -1.347926
     27         29           0       -0.032282    0.476750   -0.100973
     28         17           0        0.373342    2.717189    0.073857
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7385973      0.3774884      0.2909068
 Leave Link  202 at Thu Jul  1 20:29:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.2844901717 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2170
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.66D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     122
 GePol: Fraction of low-weight points (<1% of avg)   =       5.62%
 GePol: Cavity surface area                          =    290.983 Ang**2
 GePol: Cavity volume                                =    304.300 Ang**3
 Leave Link  301 at Thu Jul  1 20:29:13 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.80D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.23D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 20:29:15 2021, MaxMem=  4294967296 cpu:        27.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 20:29:15 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999904   -0.012987    0.004801    0.000002 Ang=  -1.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999757    0.020076   -0.008672   -0.002806 Ang=   2.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.54D-01
 Max alpha theta=  8.405 degrees.
 Max  beta theta=  8.517 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Thu Jul  1 20:29:43 2021, MaxMem=  4294967296 cpu:       372.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14126700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for    145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1863    397.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    334.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.05D-09 for   1735   1702.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.55D-15 for    153.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.09D-15 for   1503    649.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    141.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.19D-16 for   2162    121.
 E= -2747.58912293417    
 DIIS: error= 3.63D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58912293417     IErMin= 1 ErrMin= 3.63D-03
 ErrMax= 3.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.46D-02
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.63D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.307 Goal=   None    Shift=    0.000
 Gap=   227.996 Goal=   None    Shift=    0.000
 GapD=  104.307 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.38D-03 MaxDP=1.72D-01              OVMax= 5.84D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.12D-03    CP:  1.01D+00
 E= -2747.58944807183     Delta-E=       -0.000325137658 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58944807183     IErMin= 2 ErrMin= 2.43D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-04 BMatP= 1.46D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03
 Coeff-Com:  0.546D-01 0.945D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.544D-01 0.946D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.82D-04 MaxDP=2.40D-02 DE=-3.25D-04 OVMax= 3.63D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  1.01D+00  1.10D+00
 E= -2747.58944188490     Delta-E=        0.000006186933 Rises=F Damp=F
 DIIS: error= 2.68D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58944807183     IErMin= 2 ErrMin= 2.43D-04
 ErrMax= 2.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-04 BMatP= 5.16D-04
 IDIUse=3 WtCom= 3.79D-01 WtEn= 6.21D-01
 Coeff-Com: -0.220D-02 0.514D+00 0.488D+00
 Coeff-En:   0.000D+00 0.515D+00 0.485D+00
 Coeff:     -0.834D-03 0.515D+00 0.486D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=7.62D-03 DE= 6.19D-06 OVMax= 1.81D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.02D-05    CP:  1.01D+00  1.11D+00  6.31D-01
 E= -2747.58954329623     Delta-E=       -0.000101411330 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58954329623     IErMin= 4 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 5.16D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-02 0.184D+00 0.187D+00 0.631D+00
 Coeff:     -0.153D-02 0.184D+00 0.187D+00 0.631D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.25D-03 DE=-1.01D-04 OVMax= 2.46D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  1.01D+00  1.12D+00  6.53D-01  9.79D-01
 E= -2747.58954395830     Delta-E=       -0.000000662076 Rises=F Damp=F
 DIIS: error= 9.04D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58954395830     IErMin= 5 ErrMin= 9.04D-06
 ErrMax= 9.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 3.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03-0.270D-01-0.184D-01 0.254D+00 0.791D+00
 Coeff:     -0.164D-03-0.270D-01-0.184D-01 0.254D+00 0.791D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.54D-06 MaxDP=9.79D-04 DE=-6.62D-07 OVMax= 1.26D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  1.01D+00  1.12D+00  6.59D-01  1.06D+00  9.78D-01
 E= -2747.58954412060     Delta-E=       -0.000000162298 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58954412060     IErMin= 6 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-08 BMatP= 5.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.723D-04-0.293D-01-0.252D-01 0.488D-01 0.348D+00 0.658D+00
 Coeff:      0.723D-04-0.293D-01-0.252D-01 0.488D-01 0.348D+00 0.658D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.15D-06 MaxDP=4.92D-04 DE=-1.62D-07 OVMax= 9.32D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  1.01D+00  1.12D+00  6.65D-01  1.09D+00  1.09D+00
                    CP:  9.47D-01
 E= -2747.58954416458     Delta-E=       -0.000000043974 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58954416458     IErMin= 7 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 8.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-04 0.239D-02 0.188D-02-0.317D-01-0.824D-01 0.325D-02
 Coeff-Com:  0.111D+01
 Coeff:      0.225D-04 0.239D-02 0.188D-02-0.317D-01-0.824D-01 0.325D-02
 Coeff:      0.111D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.91D-06 MaxDP=4.34D-04 DE=-4.40D-08 OVMax= 1.32D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  1.01D+00  1.12D+00  6.65D-01  1.09D+00  1.11D+00
                    CP:  1.26D+00  9.50D-01
 E= -2747.58954420354     Delta-E=       -0.000000038959 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58954420354     IErMin= 8 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04 0.137D-01 0.116D-01-0.372D-01-0.189D+00-0.279D+00
 Coeff-Com:  0.530D+00 0.949D+00
 Coeff:     -0.190D-04 0.137D-01 0.116D-01-0.372D-01-0.189D+00-0.279D+00
 Coeff:      0.530D+00 0.949D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=2.76D-04 DE=-3.90D-08 OVMax= 1.47D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.01D+00  1.12D+00  6.65D-01  1.09D+00  1.18D+00
                    CP:  1.37D+00  1.61D+00  1.33D+00
 E= -2747.58954424003     Delta-E=       -0.000000036496 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58954424003     IErMin= 9 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-04 0.593D-02 0.505D-02 0.177D-01-0.161D-01-0.182D+00
 Coeff-Com: -0.106D+01 0.644D+00 0.158D+01
 Coeff:     -0.411D-04 0.593D-02 0.505D-02 0.177D-01-0.161D-01-0.182D+00
 Coeff:     -0.106D+01 0.644D+00 0.158D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.43D-06 MaxDP=6.69D-04 DE=-3.65D-08 OVMax= 3.09D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.01D+00  1.12D+00  6.62D-01  1.08D+00  1.20D+00
                    CP:  1.85D+00  1.76D+00  3.00D+00  2.02D+00
 E= -2747.58954429528     Delta-E=       -0.000000055245 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58954429528     IErMin=10 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05-0.881D-02-0.767D-02 0.345D-01 0.140D+00 0.177D+00
 Coeff-Com: -0.752D+00-0.578D+00 0.471D+00 0.153D+01
 Coeff:      0.118D-05-0.881D-02-0.767D-02 0.345D-01 0.140D+00 0.177D+00
 Coeff:     -0.752D+00-0.578D+00 0.471D+00 0.153D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.39D-06 MaxDP=7.30D-04 DE=-5.52D-08 OVMax= 3.26D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.90D-06    CP:  1.01D+00  1.12D+00  6.60D-01  1.07D+00  1.21D+00
                    CP:  2.20D+00  1.93D+00  3.00D+00  3.00D+00  2.75D+00
 E= -2747.58954432319     Delta-E=       -0.000000027910 Rises=F Damp=F
 DIIS: error= 6.46D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58954432319     IErMin=11 ErrMin= 6.46D-07
 ErrMax= 6.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04-0.556D-02-0.486D-02 0.104D-01 0.642D-01 0.129D+00
 Coeff-Com: -0.695D-01-0.360D+00-0.277D+00 0.699D+00 0.814D+00
 Coeff:      0.116D-04-0.556D-02-0.486D-02 0.104D-01 0.642D-01 0.129D+00
 Coeff:     -0.695D-01-0.360D+00-0.277D+00 0.699D+00 0.814D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.82D-04 DE=-2.79D-08 OVMax= 9.22D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.96D-07    CP:  1.01D+00  1.12D+00  6.59D-01  1.07D+00  1.19D+00
                    CP:  2.25D+00  1.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00
 E= -2747.58954432554     Delta-E=       -0.000000002355 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58954432554     IErMin=12 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05 0.818D-03 0.719D-03-0.428D-02-0.170D-01-0.123D-01
 Coeff-Com:  0.106D+00 0.101D+00-0.165D+00-0.147D+00 0.843D-01 0.105D+01
 Coeff:      0.112D-05 0.818D-03 0.719D-03-0.428D-02-0.170D-01-0.123D-01
 Coeff:      0.106D+00 0.101D+00-0.165D+00-0.147D+00 0.843D-01 0.105D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.76D-07 MaxDP=9.46D-05 DE=-2.35D-09 OVMax= 1.96D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.01D+00  1.12D+00  6.59D-01  1.07D+00  1.18D+00
                    CP:  2.27D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.46D+00
 E= -2747.58954432579     Delta-E=       -0.000000000252 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58954432579     IErMin=13 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-05 0.127D-02 0.112D-02-0.320D-02-0.172D-01-0.265D-01
 Coeff-Com:  0.461D-01 0.104D+00-0.170D-01-0.166D+00-0.115D+00 0.370D+00
 Coeff-Com:  0.823D+00
 Coeff:     -0.157D-05 0.127D-02 0.112D-02-0.320D-02-0.172D-01-0.265D-01
 Coeff:      0.461D-01 0.104D+00-0.170D-01-0.166D+00-0.115D+00 0.370D+00
 Coeff:      0.823D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=2.00D-05 DE=-2.52D-10 OVMax= 9.17D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.91D-08    CP:  1.01D+00  1.12D+00  6.59D-01  1.07D+00  1.18D+00
                    CP:  2.26D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.59D+00  1.23D+00
 E= -2747.58954432590     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58954432590     IErMin=14 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 6.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.766D-06-0.505D-04-0.432D-04 0.941D-03 0.284D-02-0.866D-03
 Coeff-Com: -0.313D-01-0.108D-01 0.517D-01 0.234D-01-0.572D-01-0.308D+00
 Coeff-Com:  0.176D+00 0.115D+01
 Coeff:     -0.766D-06-0.505D-04-0.432D-04 0.941D-03 0.284D-02-0.866D-03
 Coeff:     -0.313D-01-0.108D-01 0.517D-01 0.234D-01-0.572D-01-0.308D+00
 Coeff:      0.176D+00 0.115D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.00D-05 DE=-1.11D-10 OVMax= 1.06D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.01D+00  1.12D+00  6.59D-01  1.07D+00  1.17D+00
                    CP:  2.25D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.64D+00  1.32D+00  1.79D+00
 E= -2747.58954432603     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58954432603     IErMin=15 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 4.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05-0.113D-02-0.100D-02 0.319D-02 0.162D-01 0.227D-01
 Coeff-Com: -0.564D-01-0.935D-01 0.386D-01 0.157D+00 0.713D-01-0.475D+00
 Coeff-Com: -0.633D+00 0.490D+00 0.146D+01
 Coeff:      0.104D-05-0.113D-02-0.100D-02 0.319D-02 0.162D-01 0.227D-01
 Coeff:     -0.564D-01-0.935D-01 0.386D-01 0.157D+00 0.713D-01-0.475D+00
 Coeff:     -0.633D+00 0.490D+00 0.146D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.23D-05 DE=-1.29D-10 OVMax= 1.75D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.29D-08    CP:  1.01D+00  1.12D+00  6.59D-01  1.07D+00  1.17D+00
                    CP:  2.24D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.64D+00  1.44D+00  2.70D+00  2.53D+00
 E= -2747.58954432620     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58954432620     IErMin=16 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 3.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05-0.334D-03-0.304D-03 0.171D-03 0.272D-02 0.886D-02
 Coeff-Com:  0.136D-01-0.276D-01-0.298D-01 0.230D-01 0.865D-01 0.141D+00
 Coeff-Com: -0.403D+00-0.100D+01 0.588D+00 0.160D+01
 Coeff:      0.105D-05-0.334D-03-0.304D-03 0.171D-03 0.272D-02 0.886D-02
 Coeff:      0.136D-01-0.276D-01-0.298D-01 0.230D-01 0.865D-01 0.141D+00
 Coeff:     -0.403D+00-0.100D+01 0.588D+00 0.160D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=2.03D-05 DE=-1.66D-10 OVMax= 2.31D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.54D-08    CP:  1.01D+00  1.12D+00  6.60D-01  1.07D+00  1.17D+00
                    CP:  2.23D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.55D+00  1.43D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00
 E= -2747.58954432623     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 5.09D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58954432623     IErMin=17 ErrMin= 5.09D-08
 ErrMax= 5.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-06 0.628D-03 0.550D-03-0.184D-02-0.929D-02-0.124D-01
 Coeff-Com:  0.377D-01 0.401D-01-0.130D-01-0.969D-01-0.242D-01 0.301D+00
 Coeff-Com:  0.308D+00-0.418D+00-0.747D+00 0.198D+00 0.144D+01
 Coeff:     -0.487D-06 0.628D-03 0.550D-03-0.184D-02-0.929D-02-0.124D-01
 Coeff:      0.377D-01 0.401D-01-0.130D-01-0.969D-01-0.242D-01 0.301D+00
 Coeff:      0.308D+00-0.418D+00-0.747D+00 0.198D+00 0.144D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=2.56D-05 DE=-2.73D-11 OVMax= 1.51D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.97D-08    CP:  1.01D+00  1.12D+00  6.60D-01  1.07D+00  1.17D+00
                    CP:  2.22D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00  1.43D+00  1.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.93D+00
 E= -2747.58954432625     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58954432625     IErMin=18 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 5.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-06 0.131D-03 0.116D-03-0.274D-03-0.171D-02-0.281D-02
 Coeff-Com:  0.439D-02 0.801D-02 0.285D-02-0.181D-01-0.128D-01 0.276D-01
 Coeff-Com:  0.844D-01 0.592D-01-0.164D+00-0.159D+00 0.179D+00 0.994D+00
 Coeff:     -0.198D-06 0.131D-03 0.116D-03-0.274D-03-0.171D-02-0.281D-02
 Coeff:      0.439D-02 0.801D-02 0.285D-02-0.181D-01-0.128D-01 0.276D-01
 Coeff:      0.844D-01 0.592D-01-0.164D+00-0.159D+00 0.179D+00 0.994D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.84D-08 MaxDP=6.58D-06 DE=-2.73D-11 OVMax= 2.06D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.01D+00  1.12D+00  6.60D-01  1.07D+00  1.17D+00
                    CP:  2.22D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.40D+00  1.19D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  1.30D+00
 E= -2747.58954432621     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 5.50D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58954432625     IErMin=19 ErrMin= 5.50D-09
 ErrMax= 5.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 4.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-07-0.966D-04-0.836D-04 0.321D-03 0.150D-02 0.181D-02
 Coeff-Com: -0.687D-02-0.693D-02 0.472D-02 0.152D-01 0.137D-02-0.584D-01
 Coeff-Com: -0.427D-01 0.114D+00 0.115D+00-0.983D-01-0.270D+00 0.356D+00
 Coeff-Com:  0.872D+00
 Coeff:      0.396D-07-0.966D-04-0.836D-04 0.321D-03 0.150D-02 0.181D-02
 Coeff:     -0.687D-02-0.693D-02 0.472D-02 0.152D-01 0.137D-02-0.584D-01
 Coeff:     -0.427D-01 0.114D+00 0.115D+00-0.983D-01-0.270D+00 0.356D+00
 Coeff:      0.872D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.83D-06 DE= 4.09D-11 OVMax= 5.27D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.45D-09    CP:  1.01D+00  1.12D+00  6.60D-01  1.07D+00  1.17D+00
                    CP:  2.22D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.39D+00  1.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.41D+00  1.18D+00
 E= -2747.58954432628     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 3.73D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58954432628     IErMin=20 ErrMin= 3.73D-09
 ErrMax= 3.73D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 1.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-07-0.475D-04-0.413D-04 0.121D-03 0.676D-03 0.947D-03
 Coeff-Com: -0.232D-02-0.328D-02 0.567D-03 0.689D-02 0.316D-02-0.176D-01
 Coeff-Com: -0.271D-01 0.990D-02 0.596D-01 0.149D-01-0.955D-01-0.138D+00
 Coeff-Com:  0.173D+00 0.101D+01
 Coeff:      0.497D-07-0.475D-04-0.413D-04 0.121D-03 0.676D-03 0.947D-03
 Coeff:     -0.232D-02-0.328D-02 0.567D-03 0.689D-02 0.316D-02-0.176D-01
 Coeff:     -0.271D-01 0.990D-02 0.596D-01 0.149D-01-0.955D-01-0.138D+00
 Coeff:      0.173D+00 0.101D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.80D-09 MaxDP=5.39D-07 DE=-7.00D-11 OVMax= 9.68D-08

 Error on total polarization charges =  0.01372
 SCF Done:  E(UBHandHLYP) =  -2747.58954433     A.U. after   20 cycles
            NFock= 20  Conv=0.48D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739193910885D+03 PE=-9.663817866054D+03 EE= 2.598749920672D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 20:34:08 2021, MaxMem=  4294967296 cpu:      3781.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19032761D+03


 **** Warning!!: The largest beta MO coefficient is  0.18552038D+03

 Leave Link  801 at Thu Jul  1 20:34:09 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 20:34:11 2021, MaxMem=  4294967296 cpu:        30.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 20:34:11 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 20:39:41 2021, MaxMem=  4294967296 cpu:      4531.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.49D+00 7.45D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-01 2.13D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.24D-03 8.91D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.50D-05 6.18D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.00D-07 3.98D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.54D-09 4.80D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-11 3.65D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-13 2.92D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-15 3.65D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.66D-14 1.12D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 21:01:58 2021, MaxMem=  4294967296 cpu:     19019.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Jul  1 21:02:17 2021, MaxMem=  4294967296 cpu:       259.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 21:02:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 21:06:20 2021, MaxMem=  4294967296 cpu:      3451.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-7.85759929D-01-2.87629840D+00-3.52880611D-01
 Polarizability= 1.73458580D+02 1.33902321D+00 1.58631444D+02
                -8.55443598D+00 1.16648319D+00 1.33237750D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000833764   -0.002036762    0.000096824
      2        6           0.001898278    0.001595930    0.000514487
      3        6          -0.000566792   -0.000566690    0.000310132
      4        1          -0.000112900   -0.000074838   -0.000602404
      5        1           0.000359590   -0.000385999    0.000164803
      6        1           0.000077474    0.000292303   -0.000067200
      7        7          -0.002194768    0.001294819    0.003480858
      8        1           0.000306103   -0.000379375    0.000268270
      9        1           0.001194039   -0.001220164   -0.004136133
     10        1          -0.000142864   -0.001430675    0.000629115
     11        8           0.001211162    0.002079960   -0.000044836
     12        1           0.001704972    0.000242730    0.000696336
     13        8          -0.005134290   -0.000791790   -0.002058045
     14        1           0.000127037   -0.000202826    0.000062359
     15        6           0.000358865    0.000139410   -0.000816662
     16        8           0.004534299   -0.002196823    0.000658436
     17        1           0.000161725    0.000327808   -0.001590511
     18        1          -0.000438209   -0.000176157   -0.000333332
     19        1           0.000177733    0.000465932    0.000211673
     20        6           0.001024830   -0.000348022   -0.002435690
     21        1          -0.000070578   -0.004268477    0.000156785
     22        7           0.001945257    0.003758905    0.000285266
     23        6          -0.001661802    0.000378817    0.001686564
     24        1          -0.002206274    0.000461851   -0.000309031
     25        8          -0.001323032    0.000927451    0.002061489
     26        1          -0.000474995    0.000275138   -0.000422159
     27       29          -0.000150635    0.001035374    0.001198064
     28       17           0.000229540    0.000802171    0.000334544
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005134290 RMS     0.001502388
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 21:06:20 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008628080 RMS     0.001617715
 Search for a local minimum.
 Step number   3 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16177D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00018   0.00118   0.00279   0.00286   0.00315
     Eigenvalues ---    0.00576   0.00800   0.01289   0.01319   0.01981
     Eigenvalues ---    0.03193   0.03570   0.03776   0.03960   0.04487
     Eigenvalues ---    0.04539   0.04636   0.04784   0.04817   0.04910
     Eigenvalues ---    0.04964   0.05200   0.05615   0.05676   0.05765
     Eigenvalues ---    0.05838   0.06186   0.07382   0.08011   0.08512
     Eigenvalues ---    0.09393   0.09695   0.09966   0.10961   0.12909
     Eigenvalues ---    0.13268   0.13306   0.13653   0.14398   0.15209
     Eigenvalues ---    0.15953   0.16232   0.16925   0.17128   0.17809
     Eigenvalues ---    0.18110   0.20079   0.20830   0.24596   0.25098
     Eigenvalues ---    0.25487   0.25869   0.29598   0.30957   0.33092
     Eigenvalues ---    0.34689   0.35993   0.36337   0.36395   0.36437
     Eigenvalues ---    0.36518   0.36562   0.37124   0.37134   0.37301
     Eigenvalues ---    0.40236   0.45822   0.46198   0.47941   0.48126
     Eigenvalues ---    0.48282   0.53442   0.56179   0.56487   0.67492
     Eigenvalues ---    0.88944   0.91311   1.09052
 RFO step:  Lambda=-1.19825107D-03 EMin= 1.83356489D-04
 Quintic linear search produced a step of -0.12993.
 Iteration  1 RMS(Cart)=  0.13838244 RMS(Int)=  0.00431463
 Iteration  2 RMS(Cart)=  0.01005236 RMS(Int)=  0.00004217
 Iteration  3 RMS(Cart)=  0.00004190 RMS(Int)=  0.00003763
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003763
 ITry= 1 IFail=0 DXMaxC= 6.44D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85960   0.00103  -0.00041   0.00268   0.00227   2.86187
    R2        2.46172   0.00363  -0.00045   0.00135   0.00089   2.46262
    R3        2.29515   0.00544  -0.00022   0.00757   0.00736   2.30251
    R4        2.88772   0.00026  -0.00015   0.00182   0.00167   2.88939
    R5        2.77448  -0.00077  -0.00034   0.00518   0.00484   2.77932
    R6        2.05198   0.00032  -0.00002   0.00150   0.00148   2.05346
    R7        2.04977   0.00060  -0.00002   0.00132   0.00131   2.05108
    R8        2.04844   0.00051  -0.00010   0.00107   0.00098   2.04942
    R9        2.04810   0.00025  -0.00009   0.00093   0.00083   2.04894
   R10        1.92046  -0.00433   0.00068  -0.00984  -0.00916   1.91130
   R11        1.90565   0.00119  -0.00014   0.00273   0.00259   1.90824
   R12        3.83150  -0.00185  -0.00007   0.00614   0.00607   3.83757
   R13        1.81161   0.00176  -0.00019   0.00304   0.00285   1.81446
   R14        2.04921   0.00025  -0.00014   0.00032   0.00018   2.04939
   R15        2.04920   0.00048  -0.00014   0.00142   0.00128   2.05048
   R16        2.04862   0.00006  -0.00013   0.00048   0.00035   2.04898
   R17        2.88844  -0.00028  -0.00019   0.00097   0.00079   2.88923
   R18        2.28616   0.00504  -0.00040   0.00266   0.00227   2.28843
   R19        1.90643   0.00104  -0.00014   0.00216   0.00202   1.90845
   R20        2.86424   0.00064  -0.00042   0.00384   0.00343   2.86766
   R21        2.47095   0.00383  -0.00018   0.00999   0.00981   2.48077
   R22        1.91907  -0.00389   0.00054  -0.00871  -0.00817   1.91090
   R23        2.78032   0.00013  -0.00032   0.00122   0.00090   2.78122
   R24        3.83579  -0.00162   0.00007  -0.00523  -0.00515   3.83064
   R25        2.05196   0.00056  -0.00001   0.00112   0.00112   2.05308
   R26        1.81012   0.00216  -0.00010   0.00398   0.00388   1.81400
   R27        4.31531  -0.00090   0.00216  -0.00937  -0.00721   4.30810
    A1        2.08423  -0.00005   0.00025   0.00368   0.00394   2.08816
    A2        2.11917  -0.00147  -0.00035  -0.00106  -0.00142   2.11775
    A3        2.07929   0.00152   0.00009  -0.00262  -0.00253   2.07676
    A4        1.91617   0.00144  -0.00068   0.00234   0.00163   1.91780
    A5        1.87591  -0.00375  -0.00006  -0.00675  -0.00681   1.86909
    A6        1.89499   0.00131  -0.00005   0.00418   0.00413   1.89913
    A7        1.94325   0.00090   0.00011  -0.00435  -0.00425   1.93900
    A8        1.90959  -0.00093   0.00024   0.00042   0.00067   1.91026
    A9        1.92311   0.00103   0.00041   0.00431   0.00472   1.92783
   A10        1.93604   0.00023  -0.00022   0.00292   0.00269   1.93873
   A11        1.90256   0.00019   0.00005   0.00040   0.00045   1.90302
   A12        1.94093  -0.00027   0.00004  -0.00080  -0.00075   1.94018
   A13        1.90071  -0.00008   0.00013   0.00071   0.00083   1.90154
   A14        1.89863  -0.00008  -0.00007  -0.00305  -0.00312   1.89551
   A15        1.88385   0.00000   0.00009  -0.00024  -0.00015   1.88370
   A16        1.91954   0.00253  -0.00030   0.00744   0.00718   1.92672
   A17        1.92634   0.00261  -0.00011   0.00495   0.00486   1.93120
   A18        1.98199  -0.00863  -0.00035  -0.02214  -0.02244   1.95955
   A19        1.86466  -0.00158   0.00064  -0.00977  -0.00917   1.85549
   A20        1.84610   0.00217   0.00200   0.00862   0.01065   1.85675
   A21        1.92008   0.00325  -0.00175   0.01160   0.00984   1.92992
   A22        1.98279   0.00106  -0.00046   0.00672   0.00626   1.98905
   A23        1.90000  -0.00012   0.00014   0.00047   0.00061   1.90061
   A24        1.90153   0.00029   0.00003   0.00239   0.00242   1.90395
   A25        1.93297   0.00008   0.00005   0.00126   0.00131   1.93427
   A26        1.88476   0.00009  -0.00023  -0.00263  -0.00286   1.88190
   A27        1.90196   0.00057   0.00021   0.00101   0.00122   1.90318
   A28        1.94157  -0.00090  -0.00021  -0.00255  -0.00276   1.93881
   A29        2.12363   0.00006   0.00063   0.01150   0.01213   2.13576
   A30        2.08352   0.00157   0.00028   0.00127   0.00155   2.08507
   A31        2.07537  -0.00164  -0.00089  -0.01269  -0.01359   2.06178
   A32        1.86539  -0.00133   0.00042  -0.00910  -0.00856   1.85684
   A33        1.91180   0.00110  -0.00017  -0.00070  -0.00106   1.91074
   A34        1.90338   0.00153  -0.00113   0.02684   0.02563   1.92901
   A35        1.90890   0.00250  -0.00084   0.01266   0.01179   1.92068
   A36        1.88591  -0.00017   0.00005  -0.03467  -0.03454   1.85137
   A37        1.98460  -0.00354   0.00161   0.00377   0.00527   1.98987
   A38        1.90881   0.00063   0.00038   0.01014   0.01053   1.91934
   A39        1.93836   0.00011   0.00101  -0.00398  -0.00301   1.93536
   A40        1.91070  -0.00059  -0.00034  -0.00370  -0.00404   1.90666
   A41        1.88665  -0.00148   0.00089   0.00301   0.00390   1.89055
   A42        1.90073   0.00066  -0.00152  -0.00431  -0.00581   1.89492
   A43        1.91807   0.00067  -0.00046  -0.00104  -0.00152   1.91656
   A44        1.98212   0.00072  -0.00067   0.00385   0.00318   1.98531
   A45        1.67729   0.00100  -0.00211   0.00719   0.00509   1.68238
   A46        1.67534   0.00120  -0.00070   0.02070   0.02000   1.69534
   A47        3.35263   0.00220  -0.00281   0.02790   0.02509   3.37772
   A48        3.08055   0.00314   0.00570   0.03366   0.03936   3.11991
    D1       -1.32572  -0.00022   0.00075   0.01233   0.01308  -1.31264
    D2        2.84124   0.00013   0.00104   0.02038   0.02142   2.86266
    D3        0.76122   0.00029   0.00062   0.01675   0.01738   0.77860
    D4        1.78159  -0.00026   0.00048   0.01221   0.01269   1.79427
    D5       -0.33464   0.00009   0.00078   0.02025   0.02103  -0.31361
    D6       -2.41466   0.00025   0.00035   0.01663   0.01698  -2.39767
    D7       -0.08960   0.00001   0.00116   0.00965   0.01081  -0.07879
    D8        3.08549   0.00010   0.00143   0.00974   0.01117   3.09666
    D9       -1.07086   0.00174  -0.00007   0.00158   0.00151  -1.06935
   D10        3.11957   0.00157  -0.00012  -0.00137  -0.00148   3.11809
   D11        1.04462   0.00161  -0.00028  -0.00084  -0.00112   1.04350
   D12        1.00438  -0.00143  -0.00050  -0.00804  -0.00854   0.99583
   D13       -1.08838  -0.00160  -0.00055  -0.01098  -0.01154  -1.09991
   D14        3.11986  -0.00155  -0.00072  -0.01046  -0.01118   3.10868
   D15        3.13433  -0.00017   0.00025  -0.00520  -0.00494   3.12939
   D16        1.04157  -0.00034   0.00020  -0.00814  -0.00793   1.03364
   D17       -1.03337  -0.00029   0.00004  -0.00761  -0.00758  -1.04095
   D18       -1.65722   0.00041   0.00168  -0.00374  -0.00204  -1.65926
   D19        2.57291  -0.00076   0.00115   0.00071   0.00187   2.57478
   D20        0.40752  -0.00067   0.00378  -0.00200   0.00179   0.40931
   D21        2.52681   0.00049   0.00248   0.00027   0.00275   2.52955
   D22        0.47375  -0.00068   0.00195   0.00472   0.00665   0.48041
   D23       -1.69163  -0.00059   0.00458   0.00201   0.00657  -1.68506
   D24        0.40470   0.00036   0.00181  -0.00029   0.00153   0.40623
   D25       -1.64835  -0.00082   0.00128   0.00416   0.00544  -1.64292
   D26        2.46945  -0.00072   0.00392   0.00145   0.00536   2.47480
   D27        2.27091  -0.00018   0.00157   0.06689   0.06846   2.33938
   D28       -1.90565  -0.00065   0.00235   0.06892   0.07122  -1.83443
   D29        0.10213   0.00023   0.00330   0.06771   0.07107   0.17320
   D30       -1.09720   0.00085  -0.00084   0.00678   0.00593  -1.09127
   D31        0.98359  -0.00051   0.00114   0.01451   0.01565   0.99924
   D32        3.10475   0.00002   0.00099   0.00815   0.00914   3.11389
   D33        3.09636   0.00059  -0.00118   0.00478   0.00361   3.09997
   D34       -1.10603  -0.00077   0.00081   0.01252   0.01333  -1.09270
   D35        1.01514  -0.00025   0.00065   0.00615   0.00681   1.02195
   D36        1.02029   0.00066  -0.00091   0.00894   0.00803   1.02832
   D37        3.10109  -0.00070   0.00108   0.01668   0.01775   3.11884
   D38       -1.06094  -0.00018   0.00092   0.01031   0.01124  -1.04970
   D39        1.69763  -0.00003   0.01049   0.06651   0.07703   1.77466
   D40       -0.41486   0.00036   0.00848   0.06350   0.07197  -0.34290
   D41       -2.49818   0.00003   0.00939   0.06546   0.07485  -2.42333
   D42       -1.40424   0.00037   0.00989   0.06430   0.07422  -1.33002
   D43        2.76645   0.00076   0.00789   0.06129   0.06916   2.83561
   D44        0.68314   0.00043   0.00879   0.06325   0.07204   0.75518
   D45        3.06666   0.00070   0.00385   0.02117   0.02503   3.09169
   D46       -0.11373   0.00028   0.00444   0.02358   0.02801  -0.08572
   D47        0.54689  -0.00035  -0.00567   0.00453  -0.00112   0.54576
   D48        2.64091  -0.00044  -0.00401   0.01651   0.01250   2.65341
   D49       -1.56995  -0.00013  -0.00558   0.01249   0.00692  -1.56304
   D50        2.58597   0.00012  -0.00574   0.00044  -0.00528   2.58069
   D51       -1.60319   0.00003  -0.00408   0.01241   0.00834  -1.59485
   D52        0.46913   0.00034  -0.00565   0.00840   0.00276   0.47189
   D53       -1.58749  -0.00068  -0.00520  -0.03235  -0.03757  -1.62506
   D54        0.50653  -0.00077  -0.00355  -0.02037  -0.02395   0.48259
   D55        2.57885  -0.00046  -0.00512  -0.02439  -0.02953   2.54933
   D56       -0.36712  -0.00073  -0.00993  -0.18429  -0.19446  -0.56158
   D57       -2.38873   0.00013  -0.00986  -0.16896  -0.17867  -2.56739
   D58        1.77190  -0.00062  -0.00987  -0.16269  -0.17248   1.59942
         Item               Value     Threshold  Converged?
 Maximum Force            0.008628     0.000450     NO 
 RMS     Force            0.001618     0.000300     NO 
 Maximum Displacement     0.643929     0.001800     NO 
 RMS     Displacement     0.141390     0.001200     NO 
 Predicted change in Energy=-7.354916D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 21:06:28 2021, MaxMem=  4294967296 cpu:        95.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.276546    1.116620   -0.088923
      2          6           0        2.837882   -0.191809    0.427252
      3          6           0        3.766241   -0.808359   -0.619579
      4          1           0        3.229906   -1.024594   -1.538080
      5          1           0        4.178601   -1.731347   -0.226892
      6          1           0        4.592415   -0.144882   -0.849438
      7          7           0        1.693827   -1.073323    0.705079
      8          1           0        3.397840    0.002170    1.338081
      9          1           0        1.431611   -1.013725    1.680094
     10          1           0        1.938405   -2.038288    0.535635
     11          8           0        3.034436    2.176332   -0.117948
     12          1           0        3.903263    2.045148    0.269170
     13          8           0        1.137035    1.193779   -0.513358
     14          1           0       -3.177719   -1.569855   -0.409268
     15          6           0       -3.664714   -0.619641   -0.599124
     16          8           0       -1.147030    0.154484    1.399271
     17          1           0       -1.769195   -0.074824   -2.106343
     18          1           0       -4.018294   -0.604720   -1.624857
     19          1           0       -4.527691   -0.527376    0.050801
     20          6           0       -2.229053    0.575386    1.054955
     21          1           0       -1.161153    1.306099   -1.521464
     22          7           0       -1.507777    0.395292   -1.251610
     23          6           0       -2.691896    0.541137   -0.389833
     24          1           0       -3.872049    1.394761    1.592586
     25          8           0       -3.057537    1.043340    1.959382
     26          1           0       -3.197160    1.476557   -0.613566
     27         29           0        0.046354   -0.556317   -0.363803
     28         17           0       -0.489474   -2.666255   -1.040780
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514438   0.000000
     3  C    2.491251   1.528999   0.000000
     4  H    2.755676   2.170194   1.085383   0.000000
     5  H    3.427502   2.143737   1.084505   1.765994   0.000000
     6  H    2.744635   2.170374   1.084251   1.761974   1.753760
     7  N    2.401219   1.470754   2.473828   2.719131   2.734167
     8  H    2.129705   1.086642   2.150607   3.058553   2.462480
     9  H    2.895117   2.054935   3.283468   3.686546   3.420165
    10  H    3.233861   2.056767   2.487615   2.644965   2.386239
    11  O    1.303161   2.438026   3.113768   3.507265   4.073197
    12  H    1.906988   2.482741   2.991848   3.625311   3.818875
    13  O    1.218435   2.386940   3.306443   3.217350   4.229604
    14  H    6.088413   6.227859   6.988754   6.529103   7.360353
    15  C    6.210754   6.596987   7.433378   6.970036   7.930450
    16  O    3.855035   4.116341   5.398430   5.401464   5.879040
    17  H    4.675205   5.259082   5.778372   5.120155   6.453889
    18  H    6.704261   7.168598   7.851818   7.260870   8.391227
    19  H    7.001420   7.382817   8.325723   7.934234   8.793531
    20  C    4.679937   5.162986   6.376704   6.251719   6.929803
    21  H    3.729054   4.693985   5.437236   4.971297   6.278134
    22  N    4.024085   4.695532   5.446421   4.954168   6.156910
    23  C    5.010703   5.637667   6.601625   6.231992   7.238402
    24  H    6.380442   6.992738   8.251720   8.129705   8.825872
    25  O    5.714311   6.215222   7.526205   7.486022   8.052352
    26  H    5.510559   6.347321   7.328699   6.958280   8.052454
    27  Cu   2.801434   2.924254   3.737179   3.425378   4.298245
    28  Cl   4.781950   4.398783   4.662649   4.095869   4.829844
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417651   0.000000
     8  H    2.496773   2.112117   0.000000
     9  H    4.140543   1.011416   2.239435   0.000000
    10  H    3.542200   1.009796   2.633883   1.617516   0.000000
    11  O    2.889707   3.610383   2.641792   3.997307   4.403575
    12  H    2.553908   3.846620   2.360463   4.178094   4.539397
    13  O    3.720835   2.633317   3.155788   3.125872   3.491252
    14  H    7.911971   5.021979   6.983013   5.091231   5.223696
    15  C    8.274553   5.533600   7.349767   5.596665   5.890261
    16  O    6.171510   3.171731   4.547833   2.844813   3.882528
    17  H    6.484967   4.570953   6.210333   5.046166   4.957977
    18  H    8.657774   6.186802   8.009143   6.386819   6.496546
    19  H    9.172408   6.279604   8.046835   6.197129   6.657952
    20  C    7.118843   4.269618   5.663096   4.039372   4.946584
    21  H    5.971642   4.332442   5.537296   4.727999   5.002383
    22  N    6.137253   4.029359   5.561127   4.384087   4.581782
    23  C    7.330965   4.799988   6.353036   4.868830   5.380485
    24  H    8.943217   6.152892   7.406441   5.825570   6.831131
    25  O    8.235478   5.350607   6.568252   4.945904   6.040110
    26  H    7.960037   5.671196   7.033973   5.734797   6.328414
    27  Cu   4.590403   2.030756   3.800102   2.511110   2.566142
    28  Cl   5.676225   3.217492   5.281163   3.718141   2.962098
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960171   0.000000
    13  O    2.172991   2.998199   0.000000
    14  H    7.260142   7.979275   5.124998   0.000000
    15  C    7.275136   8.070272   5.133482   1.084489   0.000000
    16  O    4.886152   5.509736   3.155192   3.219916   3.306294
    17  H    5.665359   6.504931   3.548680   2.664418   2.482242
    18  H    7.729556   8.565057   5.572024   1.765137   1.085068
    19  H    8.032701   8.817400   5.947249   1.766593   1.084271
    20  C    5.625215   6.354758   3.764646   2.765135   2.495032
    21  H    4.508894   5.422257   2.512083   3.684376   3.290441
    22  N    5.008892   5.857828   2.859655   2.712941   2.471478
    23  C    5.961432   6.796503   3.886118   2.166261   1.528915
    24  H    7.157955   7.913905   5.437491   3.643962   2.984023
    25  O    6.535373   7.232784   4.871499   3.528985   3.111289
    26  H    6.290319   7.177641   4.344566   3.053316   2.147757
    27  Cu   4.056655   4.695106   2.067556   3.379937   3.719060
    28  Cl   6.059720   6.573388   4.221797   2.971121   3.803398
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.567773   0.000000
    18  H    4.238621   2.360311   0.000000
    19  H    3.702995   3.530917   1.753082   0.000000
    20  C    1.210986   3.260069   3.431535   2.740100   0.000000
    21  H    3.139603   1.618254   3.438776   4.143335   2.883103
    22  N    2.686131   1.009910   2.728009   3.415768   2.423410
    23  C    2.395205   2.043818   2.144203   2.169336   1.517501
    24  H    3.000231   4.501528   3.790944   2.549820   1.913076
    25  O    2.180327   4.409108   4.060287   2.875967   1.312766
    26  H    3.162661   2.583458   2.455338   2.495484   2.129155
    27  Cu   2.244511   2.562128   4.256051   4.592888   2.910515
    28  Cl   3.787188   3.080361   4.128395   4.698250   4.233967
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011206   0.000000
    23  C    2.051567   1.471757   0.000000
    24  H    4.129664   3.831210   2.459964   0.000000
    25  O    3.972606   3.623836   2.429962   0.959930   0.000000
    26  H    2.235769   2.104816   1.086443   2.308521   2.612897
    27  Cu   2.503366   2.027088   2.950101   4.794584   4.194070
    28  Cl   4.057315   3.233336   3.944839   5.904937   5.418211
                   26         27         28
    26  H    0.000000
    27  Cu   3.836058   0.000000
    28  Cl   4.967592   2.279747   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.26D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.344903   -1.181881   -0.355523
      2          6           0       -2.825628   -0.177944    0.671383
      3          6           0       -3.784425    0.817009    0.016697
      4          1           0       -3.290577    1.372335   -0.774368
      5          1           0       -4.138336    1.514098    0.768338
      6          1           0       -4.647258    0.311438   -0.402253
      7          7           0       -1.634466    0.504043    1.199724
      8          1           0       -3.342588   -0.709457    1.465763
      9          1           0       -1.322340    0.058400    2.052333
     10          1           0       -1.849786    1.460409    1.441981
     11          8           0       -3.144281   -2.131803   -0.751594
     12          1           0       -3.985029   -2.152484   -0.288297
     13          8           0       -1.233978   -1.100745   -0.849331
     14          1           0        3.185267    1.331271    0.056860
     15          6           0        3.623568    0.527576   -0.524590
     16          8           0        1.189427   -0.939660    1.164718
     17          1           0        1.629224    0.653641   -1.997081
     18          1           0        3.920183    0.916012   -1.493356
     19          1           0        4.516208    0.172293   -0.021985
     20          6           0        2.233837   -1.204945    0.612162
     21          1           0        1.000015   -0.836985   -1.967484
     22          7           0        1.396252   -0.113347   -1.382777
     23          6           0        2.618691   -0.606590   -0.728237
     24          1           0        3.870109   -2.194246    0.673448
     25          8           0        3.091101   -2.005541    1.201654
     26          1           0        3.073965   -1.383523   -1.336067
     27         29           0       -0.068914    0.430030   -0.091609
     28         17           0        0.511879    2.627277    0.087368
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7706036      0.3664430      0.2933760
 Leave Link  202 at Thu Jul  1 21:06:28 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.1576697266 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    289.291 Ang**2
 GePol: Cavity volume                                =    303.020 Ang**3
 Leave Link  301 at Thu Jul  1 21:06:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.36D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 21:06:30 2021, MaxMem=  4294967296 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 21:06:30 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999652    0.025496   -0.005848    0.003302 Ang=   3.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05224241536    
 Leave Link  401 at Thu Jul  1 21:06:58 2021, MaxMem=  4294967296 cpu:       356.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   2145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.46D-15 for   1673    266.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2145.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.17D-08 for   1055   1007.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.33D-15 for    225.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.89D-15 for   1673    266.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    552.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.80D-16 for   2169     72.
 E= -2747.54804929009    
 DIIS: error= 1.58D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54804929009     IErMin= 1 ErrMin= 1.58D-02
 ErrMax= 1.58D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-01 BMatP= 5.27D-01
 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.41D-02 MaxDP=1.25D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.57D-02    CP:  1.65D+00
 E= -2745.13144748722     Delta-E=        2.416601802866 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.02D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.54804929009     IErMin= 1 ErrMin= 1.58D-02
 ErrMax= 7.02D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D+01 BMatP= 5.27D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D+00 0.263D-01
 Coeff:      0.974D+00 0.263D-01
 Gap=    -0.127 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=1.36D-01 MaxDP=1.77D+01 DE= 2.42D+00 OVMax= 5.49D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.74D-03    CP:  1.02D+00 -1.26D-02
 E= -2747.58258643194     Delta-E=       -2.451138944721 Rises=F Damp=F
 DIIS: error= 4.49D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58258643194     IErMin= 3 ErrMin= 4.49D-03
 ErrMax= 4.49D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.66D-02 BMatP= 5.27D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.771D-02 0.432D-01 0.949D+00
 Coeff:      0.771D-02 0.432D-01 0.949D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.14D-03 MaxDP=4.93D-01 DE=-2.45D+00 OVMax= 1.58D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.34D-03    CP:  1.01D+00  3.67D-02  8.97D-01
 E= -2747.58915072237     Delta-E=       -0.006564290431 Rises=F Damp=F
 DIIS: error= 5.17D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58915072237     IErMin= 4 ErrMin= 5.17D-04
 ErrMax= 5.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-03 BMatP= 5.66D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-02 0.598D-02 0.136D+00 0.863D+00
 Coeff:     -0.523D-02 0.598D-02 0.136D+00 0.863D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.31D-03 MaxDP=2.04D-01 DE=-6.56D-03 OVMax= 7.32D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.02D-04    CP:  9.95D-01  4.08D-02  8.39D-01  1.10D+00
 E= -2747.58950043517     Delta-E=       -0.000349712794 Rises=F Damp=F
 DIIS: error= 4.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58950043517     IErMin= 5 ErrMin= 4.14D-04
 ErrMax= 4.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.80D-04 BMatP= 1.68D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-02-0.502D-03 0.113D-01 0.401D+00 0.591D+00
 Coeff:     -0.259D-02-0.502D-03 0.113D-01 0.401D+00 0.591D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.50D-04 MaxDP=4.66D-02 DE=-3.50D-04 OVMax= 3.63D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.09D-04    CP:  9.98D-01  4.22D-02  8.56D-01  1.13D+00  8.79D-01
 E= -2747.58968279448     Delta-E=       -0.000182359318 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58968279448     IErMin= 6 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-04 BMatP= 8.80D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02-0.693D-03 0.136D-01 0.359D-01 0.207D+00 0.746D+00
 Coeff:     -0.121D-02-0.693D-03 0.136D-01 0.359D-01 0.207D+00 0.746D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.97D-04 MaxDP=5.52D-02 DE=-1.82D-04 OVMax= 2.15D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  1.00D+00  3.96D-02  8.76D-01  1.09D+00  7.91D-01
                    CP:  1.35D+00
 E= -2747.58973335358     Delta-E=       -0.000050559092 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58973335358     IErMin= 6 ErrMin= 1.51D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.14D-05 BMatP= 1.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03-0.167D-03 0.792D-02-0.775D-01-0.775D-01 0.199D+00
 Coeff-Com:  0.948D+00
 Coeff:     -0.102D-03-0.167D-03 0.792D-02-0.775D-01-0.775D-01 0.199D+00
 Coeff:      0.948D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=2.48D-02 DE=-5.06D-05 OVMax= 2.46D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.74D-05    CP:  1.00D+00  3.84D-02  8.84D-01  1.07D+00  7.71D-01
                    CP:  1.63D+00  1.37D+00
 E= -2747.58976896882     Delta-E=       -0.000035615243 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58976896882     IErMin= 8 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-05 BMatP= 3.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03 0.625D-04-0.412D-02-0.962D-02-0.427D-01-0.150D+00
 Coeff-Com:  0.105D+00 0.110D+01
 Coeff:      0.216D-03 0.625D-04-0.412D-02-0.962D-02-0.427D-01-0.150D+00
 Coeff:      0.105D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.10D-02 DE=-3.56D-05 OVMax= 2.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.20D-05    CP:  1.00D+00  3.86D-02  8.90D-01  1.08D+00  7.65D-01
                    CP:  1.88D+00  1.64D+00  1.54D+00
 E= -2747.58979802596     Delta-E=       -0.000029057140 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58979802596     IErMin= 9 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.98D-06 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03 0.113D-03-0.271D-02 0.303D-01 0.316D-01-0.119D+00
 Coeff-Com: -0.472D+00 0.732D-01 0.146D+01
 Coeff:      0.118D-03 0.113D-03-0.271D-02 0.303D-01 0.316D-01-0.119D+00
 Coeff:     -0.472D+00 0.732D-01 0.146D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=2.08D-02 DE=-2.91D-05 OVMax= 3.91D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.60D-05    CP:  1.00D+00  3.86D-02  9.00D-01  1.09D+00  7.35D-01
                    CP:  2.24D+00  2.09D+00  2.28D+00  2.62D+00
 E= -2747.58983239735     Delta-E=       -0.000034371386 Rises=F Damp=F
 DIIS: error= 9.77D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58983239735     IErMin=10 ErrMin= 9.77D-05
 ErrMax= 9.77D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-06 BMatP= 9.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-03-0.451D-04 0.411D-02 0.125D-01 0.557D-01 0.154D+00
 Coeff-Com: -0.275D+00-0.142D+01 0.578D+00 0.189D+01
 Coeff:     -0.152D-03-0.451D-04 0.411D-02 0.125D-01 0.557D-01 0.154D+00
 Coeff:     -0.275D+00-0.142D+01 0.578D+00 0.189D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.45D-04 MaxDP=3.95D-02 DE=-3.44D-05 OVMax= 7.56D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.31D-04    CP:  1.01D+00  3.87D-02  9.20D-01  1.11D+00  6.82D-01
                    CP:  2.89D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58987357758     Delta-E=       -0.000041180239 Rises=F Damp=F
 DIIS: error= 3.98D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987357758     IErMin=11 ErrMin= 3.98D-05
 ErrMax= 3.98D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-06 BMatP= 6.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03-0.612D-04-0.154D-03-0.457D-02 0.673D-02 0.113D+00
 Coeff-Com:  0.154D+00-0.451D+00-0.531D+00 0.542D+00 0.117D+01
 Coeff:     -0.105D-03-0.612D-04-0.154D-03-0.457D-02 0.673D-02 0.113D+00
 Coeff:      0.154D+00-0.451D+00-0.531D+00 0.542D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=2.07D-02 DE=-4.12D-05 OVMax= 4.01D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.32D-05    CP:  1.01D+00  3.92D-02  9.28D-01  1.13D+00  6.63D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -2747.58988277455     Delta-E=       -0.000009196969 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58988277455     IErMin=12 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.07D-07 BMatP= 2.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.728D-05-0.435D-05-0.235D-02-0.408D-02-0.123D-01 0.763D-02
 Coeff-Com:  0.161D+00 0.219D+00-0.410D+00-0.335D+00 0.472D+00 0.903D+00
 Coeff:     -0.728D-05-0.435D-05-0.235D-02-0.408D-02-0.123D-01 0.763D-02
 Coeff:      0.161D+00 0.219D+00-0.410D+00-0.335D+00 0.472D+00 0.903D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.51D-05 MaxDP=1.02D-02 DE=-9.20D-06 OVMax= 1.52D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  1.01D+00  3.94D-02  9.31D-01  1.14D+00  6.50D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.63D+00
 E= -2747.58988407256     Delta-E=       -0.000001298008 Rises=F Damp=F
 DIIS: error= 8.04D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58988407256     IErMin=13 ErrMin= 8.04D-06
 ErrMax= 8.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-07 BMatP= 7.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-04 0.820D-05-0.142D-02-0.579D-03-0.516D-02-0.154D-01
 Coeff-Com:  0.396D-01 0.155D+00-0.594D-01-0.230D+00-0.503D-01 0.383D+00
 Coeff-Com:  0.785D+00
 Coeff:      0.215D-04 0.820D-05-0.142D-02-0.579D-03-0.516D-02-0.154D-01
 Coeff:      0.396D-01 0.155D+00-0.594D-01-0.230D+00-0.503D-01 0.383D+00
 Coeff:      0.785D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.86D-05 MaxDP=3.98D-03 DE=-1.30D-06 OVMax= 4.93D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.26D-06    CP:  1.01D+00  3.94D-02  9.32D-01  1.14D+00  6.48D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.86D+00  1.52D+00
 E= -2747.58988426738     Delta-E=       -0.000000194815 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58988426738     IErMin=14 ErrMin= 6.16D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-08 BMatP= 1.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04 0.352D-05 0.550D-04 0.415D-03 0.191D-02-0.136D-02
 Coeff-Com: -0.239D-01-0.365D-01 0.752D-01 0.431D-01-0.105D+00-0.113D+00
 Coeff-Com:  0.186D+00 0.974D+00
 Coeff:      0.108D-04 0.352D-05 0.550D-04 0.415D-03 0.191D-02-0.136D-02
 Coeff:     -0.239D-01-0.365D-01 0.752D-01 0.431D-01-0.105D+00-0.113D+00
 Coeff:      0.186D+00 0.974D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.35D-06 MaxDP=1.21D-03 DE=-1.95D-07 OVMax= 2.19D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.01D+00  3.95D-02  9.32D-01  1.14D+00  6.49D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.93D+00  1.78D+00  1.60D+00
 E= -2747.58988435299     Delta-E=       -0.000000085613 Rises=F Damp=F
 DIIS: error= 6.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58988435299     IErMin=14 ErrMin= 6.16D-06
 ErrMax= 6.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-08 BMatP= 5.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.420D-05-0.157D-05 0.600D-03 0.160D-03 0.209D-02 0.569D-02
 Coeff-Com: -0.201D-01-0.678D-01 0.402D-01 0.991D-01-0.732D-02-0.178D+00
 Coeff-Com: -0.260D+00 0.238D+00 0.115D+01
 Coeff:     -0.420D-05-0.157D-05 0.600D-03 0.160D-03 0.209D-02 0.569D-02
 Coeff:     -0.201D-01-0.678D-01 0.402D-01 0.991D-01-0.732D-02-0.178D+00
 Coeff:     -0.260D+00 0.238D+00 0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.25D-06 MaxDP=6.38D-04 DE=-8.56D-08 OVMax= 2.13D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  1.01D+00  3.94D-02  9.32D-01  1.14D+00  6.48D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.97D+00  1.98D+00  2.01D+00  1.72D+00
 E= -2747.58988443134     Delta-E=       -0.000000078348 Rises=F Damp=F
 DIIS: error= 5.42D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58988443134     IErMin=16 ErrMin= 5.42D-06
 ErrMax= 5.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-08 BMatP= 3.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.766D-05-0.146D-05 0.474D-04-0.241D-03-0.186D-02-0.155D-02
 Coeff-Com:  0.155D-01 0.415D-01-0.509D-01-0.470D-01 0.627D-01 0.944D-01
 Coeff-Com: -0.981D-01-0.709D+00-0.744D-01 0.177D+01
 Coeff:     -0.766D-05-0.146D-05 0.474D-04-0.241D-03-0.186D-02-0.155D-02
 Coeff:      0.155D-01 0.415D-01-0.509D-01-0.470D-01 0.627D-01 0.944D-01
 Coeff:     -0.981D-01-0.709D+00-0.744D-01 0.177D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.76D-06 MaxDP=1.39D-03 DE=-7.83D-08 OVMax= 3.52D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.01D+00  3.94D-02  9.32D-01  1.14D+00  6.46D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  2.00D+00  2.14D+00  2.26D+00  2.45D+00
                    CP:  3.00D+00
 E= -2747.58988451953     Delta-E=       -0.000000088190 Rises=F Damp=F
 DIIS: error= 3.73D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58988451953     IErMin=17 ErrMin= 3.73D-06
 ErrMax= 3.73D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.85D-09 BMatP= 2.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-05-0.123D-05-0.490D-03-0.104D-05-0.187D-02-0.491D-02
 Coeff-Com:  0.202D-01 0.665D-01-0.489D-01-0.903D-01 0.248D-01 0.167D+00
 Coeff-Com:  0.161D+00-0.425D+00-0.937D+00 0.619D+00 0.145D+01
 Coeff:     -0.129D-05-0.123D-05-0.490D-03-0.104D-05-0.187D-02-0.491D-02
 Coeff:      0.202D-01 0.665D-01-0.489D-01-0.903D-01 0.248D-01 0.167D+00
 Coeff:      0.161D+00-0.425D+00-0.937D+00 0.619D+00 0.145D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.23D-06 MaxDP=1.24D-03 DE=-8.82D-08 OVMax= 3.93D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.10D-06    CP:  1.01D+00  3.94D-02  9.32D-01  1.14D+00  6.45D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  2.00D+00  2.20D+00  2.43D+00  3.00D+00
                    CP:  3.00D+00  2.39D+00
 E= -2747.58988457365     Delta-E=       -0.000000054126 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58988457365     IErMin=18 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-09 BMatP= 9.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-05 0.105D-05-0.153D-03 0.530D-04 0.258D-03-0.463D-03
 Coeff-Com: -0.493D-03-0.909D-03 0.533D-02-0.287D-02-0.141D-01 0.990D-02
 Coeff-Com:  0.810D-01 0.179D+00-0.214D+00-0.569D+00 0.366D+00 0.116D+01
 Coeff:      0.242D-05 0.105D-05-0.153D-03 0.530D-04 0.258D-03-0.463D-03
 Coeff:     -0.493D-03-0.909D-03 0.533D-02-0.287D-02-0.141D-01 0.990D-02
 Coeff:      0.810D-01 0.179D+00-0.214D+00-0.569D+00 0.366D+00 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=6.06D-04 DE=-5.41D-08 OVMax= 1.94D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.07D-07    CP:  1.01D+00  3.94D-02  9.33D-01  1.14D+00  6.44D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.98D+00  2.18D+00  2.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.55D+00
 E= -2747.58988458426     Delta-E=       -0.000000010607 Rises=F Damp=F
 DIIS: error= 4.22D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58988458426     IErMin=19 ErrMin= 4.22D-07
 ErrMax= 4.22D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-10 BMatP= 2.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-06-0.150D-07 0.115D-03-0.164D-04 0.440D-03 0.118D-02
 Coeff-Com: -0.470D-02-0.157D-01 0.113D-01 0.211D-01-0.507D-02-0.389D-01
 Coeff-Com: -0.366D-01 0.992D-01 0.221D+00-0.157D+00-0.333D+00 0.211D-01
 Coeff-Com:  0.122D+01
 Coeff:      0.430D-06-0.150D-07 0.115D-03-0.164D-04 0.440D-03 0.118D-02
 Coeff:     -0.470D-02-0.157D-01 0.113D-01 0.211D-01-0.507D-02-0.389D-01
 Coeff:     -0.366D-01 0.992D-01 0.221D+00-0.157D+00-0.333D+00 0.211D-01
 Coeff:      0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=2.53D-04 DE=-1.06D-08 OVMax= 5.24D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.56D-07    CP:  1.01D+00  3.94D-02  9.33D-01  1.14D+00  6.44D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.98D+00  2.18D+00  2.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  1.19D+00
 E= -2747.58988458541     Delta-E=       -0.000000001149 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58988458541     IErMin=20 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-10 BMatP= 4.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-06-0.606D-07 0.394D-04-0.185D-05-0.553D-04 0.149D-03
 Coeff-Com:  0.444D-04-0.222D-03-0.599D-03 0.122D-02 0.215D-02-0.379D-02
 Coeff-Com: -0.183D-01-0.387D-01 0.471D-01 0.131D+00-0.813D-01-0.258D+00
 Coeff-Com: -0.256D-01 0.124D+01
 Coeff:     -0.422D-06-0.606D-07 0.394D-04-0.185D-05-0.553D-04 0.149D-03
 Coeff:      0.444D-04-0.222D-03-0.599D-03 0.122D-02 0.215D-02-0.379D-02
 Coeff:     -0.183D-01-0.387D-01 0.471D-01 0.131D+00-0.813D-01-0.258D+00
 Coeff:     -0.256D-01 0.124D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.89D-07 MaxDP=5.11D-05 DE=-1.15D-09 OVMax= 1.55D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58988458545     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58988458545     IErMin=20 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-06-0.258D-04 0.119D-04-0.109D-03-0.254D-03 0.118D-02
 Coeff-Com:  0.381D-02-0.296D-02-0.497D-02 0.175D-02 0.903D-02 0.555D-02
 Coeff-Com: -0.334D-01-0.472D-01 0.707D-01 0.637D-01-0.596D-01-0.298D+00
 Coeff-Com:  0.236D+00 0.105D+01
 Coeff:     -0.171D-06-0.258D-04 0.119D-04-0.109D-03-0.254D-03 0.118D-02
 Coeff:      0.381D-02-0.296D-02-0.497D-02 0.175D-02 0.903D-02 0.555D-02
 Coeff:     -0.334D-01-0.472D-01 0.707D-01 0.637D-01-0.596D-01-0.298D+00
 Coeff:      0.236D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=3.84D-05 DE=-3.91D-11 OVMax= 7.11D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.00D+00
 E= -2747.58988458555     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58988458555     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-11 BMatP= 3.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-04-0.566D-05-0.215D-04-0.741D-04 0.490D-03 0.119D-02
 Coeff-Com: -0.107D-02-0.190D-02 0.343D-03 0.435D-02 0.711D-02-0.201D-03
 Coeff-Com: -0.296D-01-0.137D-01 0.424D-01 0.571D-01-0.817D-01-0.300D+00
 Coeff-Com:  0.343D+00 0.972D+00
 Coeff:     -0.214D-04-0.566D-05-0.215D-04-0.741D-04 0.490D-03 0.119D-02
 Coeff:     -0.107D-02-0.190D-02 0.343D-03 0.435D-02 0.711D-02-0.201D-03
 Coeff:     -0.296D-01-0.137D-01 0.424D-01 0.571D-01-0.817D-01-0.300D+00
 Coeff:      0.343D+00 0.972D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.43D-08 MaxDP=6.27D-06 DE=-1.02D-10 OVMax= 4.36D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.59D-08    CP:  1.00D+00  1.29D+00
 E= -2747.58988458546     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58988458555     IErMin=20 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.29D-12 BMatP= 1.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-05 0.149D-04 0.684D-05-0.158D-03-0.372D-03 0.384D-03
 Coeff-Com:  0.469D-03-0.333D-03-0.919D-03 0.594D-03 0.753D-02 0.450D-02
 Coeff-Com: -0.203D-01-0.602D-02 0.264D-01 0.597D-01-0.102D+00-0.249D+00
 Coeff-Com:  0.112D+00 0.117D+01
 Coeff:     -0.283D-05 0.149D-04 0.684D-05-0.158D-03-0.372D-03 0.384D-03
 Coeff:      0.469D-03-0.333D-03-0.919D-03 0.594D-03 0.753D-02 0.450D-02
 Coeff:     -0.203D-01-0.602D-02 0.264D-01 0.597D-01-0.102D+00-0.249D+00
 Coeff:      0.112D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.46D-05 DE= 8.55D-11 OVMax= 3.89D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.61D-08    CP:  1.00D+00  1.50D+00  1.95D+00
 E= -2747.58988458555     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 8.98D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58988458555     IErMin=20 ErrMin= 8.98D-08
 ErrMax= 8.98D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.80D-12 BMatP= 7.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-04-0.824D-04 0.639D-04 0.635D-03-0.188D-03-0.648D-03
 Coeff-Com:  0.137D-04 0.440D-03-0.645D-04-0.344D-02 0.908D-03 0.902D-02
 Coeff-Com: -0.323D-02-0.191D-01 0.270D-02 0.117D+00-0.877D-01-0.410D+00
 Coeff-Com: -0.588D-01 0.145D+01
 Coeff:     -0.257D-04-0.824D-04 0.639D-04 0.635D-03-0.188D-03-0.648D-03
 Coeff:      0.137D-04 0.440D-03-0.645D-04-0.344D-02 0.908D-03 0.902D-02
 Coeff:     -0.323D-02-0.191D-01 0.270D-02 0.117D+00-0.877D-01-0.410D+00
 Coeff:     -0.588D-01 0.145D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.63D-05 DE=-9.09D-11 OVMax= 4.11D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.00D+00  1.63D+00  3.00D+00  2.16D+00
 E= -2747.58988458558     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 6.85D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58988458558     IErMin=20 ErrMin= 6.85D-08
 ErrMax= 6.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-12 BMatP= 4.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-04 0.111D-03 0.119D-03-0.283D-03-0.171D-03 0.309D-03
 Coeff-Com:  0.439D-03-0.515D-03-0.503D-02-0.375D-02 0.154D-01 0.467D-02
 Coeff-Com: -0.203D-01-0.517D-01 0.953D-01 0.238D+00-0.175D+00-0.126D+01
 Coeff-Com:  0.276D+00 0.189D+01
 Coeff:      0.273D-04 0.111D-03 0.119D-03-0.283D-03-0.171D-03 0.309D-03
 Coeff:      0.439D-03-0.515D-03-0.503D-02-0.375D-02 0.154D-01 0.467D-02
 Coeff:     -0.203D-01-0.517D-01 0.953D-01 0.238D+00-0.175D+00-0.126D+01
 Coeff:      0.276D+00 0.189D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.10D-07 MaxDP=2.51D-05 DE=-2.73D-11 OVMax= 6.93D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58988458560     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58988458560     IErMin=20 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-12 BMatP= 3.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-04 0.894D-04-0.136D-03-0.109D-03 0.191D-03 0.181D-03
 Coeff-Com: -0.681D-03-0.348D-02-0.949D-03 0.994D-02 0.584D-03-0.114D-01
 Coeff-Com: -0.218D-01 0.302D-01 0.109D+00 0.231D-01-0.439D+00-0.406D+00
 Coeff-Com:  0.633D+00 0.108D+01
 Coeff:      0.555D-04 0.894D-04-0.136D-03-0.109D-03 0.191D-03 0.181D-03
 Coeff:     -0.681D-03-0.348D-02-0.949D-03 0.994D-02 0.584D-03-0.114D-01
 Coeff:     -0.218D-01 0.302D-01 0.109D+00 0.231D-01-0.439D+00-0.406D+00
 Coeff:      0.633D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=1.54D-05 DE=-2.18D-11 OVMax= 3.94D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.22D-08    CP:  1.00D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00
 E= -2747.58988458565     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58988458565     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.394D-04-0.577D-06 0.999D-05 0.304D-04 0.110D-03 0.307D-03
 Coeff-Com:  0.842D-03 0.202D-03-0.349D-02-0.509D-03 0.604D-02 0.114D-01
 Coeff-Com: -0.333D-01-0.506D-01 0.907D-01 0.360D+00-0.245D+00-0.568D+00
 Coeff-Com:  0.279D+00 0.115D+01
 Coeff:     -0.394D-04-0.577D-06 0.999D-05 0.304D-04 0.110D-03 0.307D-03
 Coeff:      0.842D-03 0.202D-03-0.349D-02-0.509D-03 0.604D-02 0.114D-01
 Coeff:     -0.333D-01-0.506D-01 0.907D-01 0.360D+00-0.245D+00-0.568D+00
 Coeff:      0.279D+00 0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=7.84D-06 DE=-4.55D-11 OVMax= 1.95D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.82D-09    CP:  1.00D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.47D+00
 E= -2747.58988458564     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 2.55D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58988458565     IErMin=20 ErrMin= 2.55D-09
 ErrMax= 2.55D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.47D-14 BMatP= 2.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04-0.166D-04-0.510D-04 0.276D-04 0.310D-03 0.907D-03
 Coeff-Com: -0.873D-04-0.308D-02 0.245D-03 0.471D-02 0.703D-02-0.209D-01
 Coeff-Com: -0.332D-01 0.402D-01 0.199D+00-0.510D-01-0.300D+00-0.439D-01
 Coeff-Com:  0.426D+00 0.773D+00
 Coeff:      0.147D-04-0.166D-04-0.510D-04 0.276D-04 0.310D-03 0.907D-03
 Coeff:     -0.873D-04-0.308D-02 0.245D-03 0.471D-02 0.703D-02-0.209D-01
 Coeff:     -0.332D-01 0.402D-01 0.199D+00-0.510D-01-0.300D+00-0.439D-01
 Coeff:      0.426D+00 0.773D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.26D-09 MaxDP=8.43D-07 DE= 1.00D-11 OVMax= 3.40D-07

 Error on total polarization charges =  0.01355
 SCF Done:  E(UBHandHLYP) =  -2747.58988459     A.U. after   28 cycles
            NFock= 28  Conv=0.83D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739173476077D+03 PE=-9.669663517475D+03 EE= 2.601742487086D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 21:13:03 2021, MaxMem=  4294967296 cpu:      5160.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21020991D+03


 **** Warning!!: The largest beta MO coefficient is  0.20718845D+03

 Leave Link  801 at Thu Jul  1 21:13:03 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 21:13:05 2021, MaxMem=  4294967296 cpu:        31.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 21:13:05 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 21:18:37 2021, MaxMem=  4294967296 cpu:      4573.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.63D+00 6.47D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-01 1.96D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.44D-03 7.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.07D-05 5.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-07 3.93D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.60D-09 4.26D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-11 3.51D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-13 2.31D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-15 4.20D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.48D-15 3.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 21:40:30 2021, MaxMem=  4294967296 cpu:     18762.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Jul  1 21:40:51 2021, MaxMem=  4294967296 cpu:       292.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 21:40:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 21:44:54 2021, MaxMem=  4294967296 cpu:      3443.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.43702664D+00-2.90025465D+00-6.37313068D-01
 Polarizability= 1.74951586D+02 1.57409645D+00 1.55673447D+02
                -7.90004823D+00 1.63523629D+00 1.34455641D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000434944    0.000135349   -0.000022117
      2        6          -0.000046818    0.000126785   -0.000014483
      3        6           0.000050973    0.000027779    0.000016884
      4        1          -0.000032188   -0.000046996   -0.000091491
      5        1           0.000080172   -0.000026898    0.000103266
      6        1           0.000019506   -0.000162319    0.000053324
      7        7           0.000095203    0.000293991   -0.000037596
      8        1          -0.000179441   -0.000218301   -0.000168531
      9        1           0.000055154   -0.000037321    0.000123124
     10        1          -0.000001464   -0.000026689   -0.000007960
     11        8          -0.000090372    0.000003841    0.000018118
     12        1           0.000153879    0.000144083    0.000202891
     13        8           0.000687964    0.000627029    0.000259922
     14        1          -0.000005979    0.000104188    0.000112162
     15        6          -0.000119170    0.000135649    0.000018813
     16        8           0.000232765    0.000192223   -0.000158562
     17        1           0.000283385    0.000082006   -0.000159592
     18        1          -0.000108921    0.000032405    0.000061002
     19        1           0.000105504    0.000217742    0.000234605
     20        6          -0.000224050   -0.000114292   -0.000172931
     21        1          -0.000018415   -0.000076938   -0.000052512
     22        7          -0.000805431   -0.000364999   -0.000368557
     23        6          -0.000144189   -0.000153406   -0.000055689
     24        1          -0.000064515   -0.000050374    0.000046813
     25        8          -0.000039557   -0.000062366    0.000000704
     26        1           0.000066092    0.000118821    0.000067972
     27       29          -0.000709313   -0.000780638   -0.000063158
     28       17           0.000324282   -0.000120353    0.000053581
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000805431 RMS     0.000226307
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 21:44:55 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004982206 RMS     0.000699142
 Search for a local minimum.
 Step number   4 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .69914D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.40D-04 DEPred=-7.35D-04 R= 4.63D-01
 Trust test= 4.63D-01 RLast= 4.02D-01 DXMaxT set to 1.50D-01
 ITU=  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00106   0.00116   0.00221   0.00249   0.00284
     Eigenvalues ---    0.00340   0.00868   0.01221   0.01317   0.01711
     Eigenvalues ---    0.02346   0.03326   0.03773   0.03933   0.04337
     Eigenvalues ---    0.04553   0.04638   0.04727   0.04785   0.04877
     Eigenvalues ---    0.04913   0.04952   0.05247   0.05519   0.05586
     Eigenvalues ---    0.05753   0.05835   0.07223   0.07944   0.08795
     Eigenvalues ---    0.09143   0.09833   0.10765   0.11202   0.12939
     Eigenvalues ---    0.13300   0.13357   0.13895   0.14186   0.14680
     Eigenvalues ---    0.16110   0.16318   0.16566   0.17087   0.17781
     Eigenvalues ---    0.18104   0.20167   0.20748   0.24400   0.24650
     Eigenvalues ---    0.25312   0.25459   0.29806   0.30986   0.32850
     Eigenvalues ---    0.34445   0.35821   0.36200   0.36267   0.36308
     Eigenvalues ---    0.36441   0.36454   0.36798   0.37028   0.37038
     Eigenvalues ---    0.42055   0.47284   0.47308   0.47770   0.47896
     Eigenvalues ---    0.49077   0.53574   0.55609   0.55706   0.71460
     Eigenvalues ---    0.87277   0.90551   1.30385
 RFO step:  Lambda=-1.99131531D-04 EMin= 1.05615259D-03
 Quintic linear search produced a step of -0.33383.
 Iteration  1 RMS(Cart)=  0.04544315 RMS(Int)=  0.00063549
 Iteration  2 RMS(Cart)=  0.00133539 RMS(Int)=  0.00001258
 Iteration  3 RMS(Cart)=  0.00000082 RMS(Int)=  0.00001257
 ITry= 1 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86187   0.00020  -0.00076   0.00101   0.00025   2.86213
    R2        2.46262   0.00016  -0.00030   0.00243   0.00213   2.46475
    R3        2.30251  -0.00069  -0.00246   0.00079  -0.00167   2.30084
    R4        2.88939   0.00011  -0.00056   0.00047  -0.00009   2.88930
    R5        2.77932   0.00117  -0.00162   0.00188   0.00026   2.77958
    R6        2.05346  -0.00028  -0.00049  -0.00036  -0.00085   2.05260
    R7        2.05108   0.00011  -0.00044   0.00070   0.00026   2.05134
    R8        2.04942   0.00008  -0.00033   0.00063   0.00030   2.04972
    R9        2.04894  -0.00009  -0.00028   0.00020  -0.00008   2.04886
   R10        1.91130   0.00009   0.00306  -0.00273   0.00033   1.91163
   R11        1.90824   0.00003  -0.00086   0.00111   0.00025   1.90849
   R12        3.83757   0.00097  -0.00203  -0.00087  -0.00289   3.83468
   R13        1.81446   0.00020  -0.00095   0.00121   0.00026   1.81472
   R14        2.04939  -0.00007  -0.00006   0.00078   0.00072   2.05011
   R15        2.05048  -0.00002  -0.00043  -0.00018  -0.00061   2.04987
   R16        2.04898   0.00008  -0.00012   0.00041   0.00030   2.04927
   R17        2.88923  -0.00034  -0.00026  -0.00124  -0.00151   2.88773
   R18        2.28843   0.00010  -0.00076   0.00155   0.00080   2.28923
   R19        1.90845   0.00002  -0.00068   0.00061  -0.00007   1.90838
   R20        2.86766  -0.00027  -0.00114  -0.00018  -0.00133   2.86633
   R21        2.48077   0.00006  -0.00328   0.00219  -0.00109   2.47968
   R22        1.91090  -0.00006   0.00273  -0.00308  -0.00035   1.91055
   R23        2.78122   0.00040  -0.00030   0.00081   0.00051   2.78173
   R24        3.83064   0.00081   0.00172  -0.00103   0.00069   3.83133
   R25        2.05308   0.00005  -0.00037   0.00092   0.00054   2.05362
   R26        1.81400   0.00001  -0.00130   0.00146   0.00016   1.81417
   R27        4.30810   0.00002   0.00241  -0.00131   0.00109   4.30919
    A1        2.08816  -0.00042  -0.00131  -0.00008  -0.00140   2.08676
    A2        2.11775   0.00096   0.00047  -0.00067  -0.00020   2.11755
    A3        2.07676  -0.00054   0.00084   0.00076   0.00160   2.07836
    A4        1.91780  -0.00039  -0.00054   0.00097   0.00044   1.91824
    A5        1.86909   0.00212   0.00227  -0.00141   0.00087   1.86996
    A6        1.89913  -0.00076  -0.00138   0.00370   0.00232   1.90145
    A7        1.93900  -0.00090   0.00142  -0.00167  -0.00025   1.93875
    A8        1.91026   0.00051  -0.00022  -0.00096  -0.00118   1.90908
    A9        1.92783  -0.00056  -0.00158  -0.00049  -0.00208   1.92576
   A10        1.93873   0.00005  -0.00090   0.00137   0.00047   1.93920
   A11        1.90302  -0.00008  -0.00015  -0.00035  -0.00050   1.90252
   A12        1.94018   0.00010   0.00025  -0.00086  -0.00061   1.93958
   A13        1.90154   0.00003  -0.00028   0.00082   0.00054   1.90209
   A14        1.89551  -0.00003   0.00104  -0.00043   0.00061   1.89612
   A15        1.88370  -0.00008   0.00005  -0.00058  -0.00053   1.88318
   A16        1.92672  -0.00124  -0.00240   0.00071  -0.00171   1.92500
   A17        1.93120  -0.00120  -0.00162   0.00015  -0.00147   1.92972
   A18        1.95955   0.00498   0.00749   0.00040   0.00788   1.96743
   A19        1.85549   0.00046   0.00306  -0.00362  -0.00055   1.85494
   A20        1.85675  -0.00123  -0.00356   0.00378   0.00021   1.85697
   A21        1.92992  -0.00204  -0.00329  -0.00150  -0.00479   1.92514
   A22        1.98905   0.00024  -0.00209   0.00246   0.00037   1.98942
   A23        1.90061   0.00007  -0.00020   0.00276   0.00255   1.90316
   A24        1.90395   0.00015  -0.00081  -0.00061  -0.00144   1.90251
   A25        1.93427  -0.00003  -0.00044  -0.00038  -0.00082   1.93345
   A26        1.88190   0.00013   0.00095  -0.00016   0.00081   1.88271
   A27        1.90318   0.00019  -0.00041   0.00519   0.00479   1.90797
   A28        1.93881  -0.00049   0.00092  -0.00662  -0.00570   1.93311
   A29        2.13576  -0.00027  -0.00405   0.00552   0.00147   2.13722
   A30        2.08507   0.00008  -0.00052   0.00005  -0.00047   2.08460
   A31        2.06178   0.00019   0.00454  -0.00554  -0.00101   2.06077
   A32        1.85684  -0.00019   0.00286  -0.00343  -0.00061   1.85622
   A33        1.91074   0.00083   0.00035   0.00536   0.00577   1.91651
   A34        1.92901   0.00003  -0.00856  -0.00023  -0.00876   1.92026
   A35        1.92068  -0.00029  -0.00394   0.00413   0.00020   1.92089
   A36        1.85137   0.00020   0.01153  -0.00678   0.00472   1.85609
   A37        1.98987  -0.00060  -0.00176   0.00036  -0.00137   1.98850
   A38        1.91934  -0.00030  -0.00352  -0.00291  -0.00644   1.91290
   A39        1.93536   0.00102   0.00100   0.00415   0.00518   1.94053
   A40        1.90666  -0.00028   0.00135  -0.00040   0.00092   1.90758
   A41        1.89055  -0.00062  -0.00130   0.00438   0.00310   1.89364
   A42        1.89492   0.00024   0.00194  -0.00516  -0.00323   1.89168
   A43        1.91656  -0.00008   0.00051  -0.00024   0.00026   1.91682
   A44        1.98531   0.00011  -0.00106   0.00049  -0.00058   1.98473
   A45        1.68238  -0.00119  -0.00170   0.00037  -0.00133   1.68105
   A46        1.69534   0.00022  -0.00668  -0.00384  -0.01052   1.68483
   A47        3.37772  -0.00097  -0.00838  -0.00347  -0.01185   3.36587
   A48        3.11991  -0.00158  -0.01314   0.01485   0.00171   3.12162
    D1       -1.31264  -0.00016  -0.00437  -0.01977  -0.02414  -1.33678
    D2        2.86266  -0.00013  -0.00715  -0.01746  -0.02461   2.83805
    D3        0.77860  -0.00024  -0.00580  -0.01809  -0.02389   0.75471
    D4        1.79427   0.00004  -0.00424  -0.01978  -0.02401   1.77026
    D5       -0.31361   0.00007  -0.00702  -0.01747  -0.02448  -0.33810
    D6       -2.39767  -0.00004  -0.00567  -0.01810  -0.02377  -2.42144
    D7       -0.07879  -0.00003  -0.00361  -0.00666  -0.01027  -0.08907
    D8        3.09666  -0.00026  -0.00373  -0.00663  -0.01036   3.08630
    D9       -1.06935  -0.00091  -0.00050  -0.00155  -0.00206  -1.07141
   D10        3.11809  -0.00092   0.00049  -0.00320  -0.00271   3.11538
   D11        1.04350  -0.00084   0.00037  -0.00175  -0.00138   1.04212
   D12        0.99583   0.00091   0.00285  -0.00372  -0.00086   0.99497
   D13       -1.09991   0.00090   0.00385  -0.00536  -0.00151  -1.10143
   D14        3.10868   0.00098   0.00373  -0.00391  -0.00018   3.10850
   D15        3.12939  -0.00005   0.00165  -0.00610  -0.00445   3.12494
   D16        1.03364  -0.00006   0.00265  -0.00774  -0.00509   1.02855
   D17       -1.04095   0.00002   0.00253  -0.00629  -0.00376  -1.04472
   D18       -1.65926  -0.00026   0.00068   0.00856   0.00923  -1.65003
   D19        2.57478   0.00068  -0.00062   0.01249   0.01186   2.58664
   D20        0.40931   0.00059  -0.00060   0.01405   0.01345   0.42276
   D21        2.52955  -0.00058  -0.00092   0.00921   0.00830   2.53785
   D22        0.48041   0.00035  -0.00222   0.01315   0.01093   0.49134
   D23       -1.68506   0.00026  -0.00219   0.01471   0.01252  -1.67254
   D24        0.40623  -0.00024  -0.00051   0.01190   0.01138   0.41761
   D25       -1.64292   0.00070  -0.00182   0.01583   0.01401  -1.62890
   D26        2.47480   0.00061  -0.00179   0.01739   0.01560   2.49041
   D27        2.33938   0.00025  -0.02285  -0.00821  -0.03107   2.30831
   D28       -1.83443   0.00086  -0.02377  -0.00463  -0.02839  -1.86282
   D29        0.17320  -0.00030  -0.02372  -0.00757  -0.03130   0.14190
   D30       -1.09127   0.00018  -0.00198  -0.00306  -0.00504  -1.09631
   D31        0.99924  -0.00014  -0.00523   0.00316  -0.00208   0.99717
   D32        3.11389   0.00024  -0.00305   0.00524   0.00219   3.11608
   D33        3.09997  -0.00001  -0.00120  -0.00954  -0.01074   3.08923
   D34       -1.09270  -0.00032  -0.00445  -0.00332  -0.00778  -1.10048
   D35        1.02195   0.00005  -0.00227  -0.00123  -0.00351   1.01844
   D36        1.02832   0.00001  -0.00268  -0.00861  -0.01128   1.01704
   D37        3.11884  -0.00030  -0.00593  -0.00239  -0.00831   3.11052
   D38       -1.04970   0.00007  -0.00375  -0.00030  -0.00405  -1.05375
   D39        1.77466   0.00055  -0.02571   0.07340   0.04767   1.82232
   D40       -0.34290  -0.00013  -0.02402   0.06733   0.04331  -0.29958
   D41       -2.42333   0.00018  -0.02499   0.06805   0.04307  -2.38026
   D42       -1.33002   0.00051  -0.02478   0.07275   0.04795  -1.28207
   D43        2.83561  -0.00017  -0.02309   0.06668   0.04360   2.87921
   D44        0.75518   0.00014  -0.02405   0.06740   0.04336   0.79854
   D45        3.09169   0.00006  -0.00835   0.02710   0.01875   3.11043
   D46       -0.08572   0.00009  -0.00935   0.02786   0.01851  -0.06720
   D47        0.54576   0.00020   0.00037  -0.04333  -0.04297   0.50280
   D48        2.65341   0.00006  -0.00417  -0.04157  -0.04574   2.60767
   D49       -1.56304  -0.00007  -0.00231  -0.04535  -0.04767  -1.61071
   D50        2.58069   0.00029   0.00176  -0.04196  -0.04021   2.54048
   D51       -1.59485   0.00015  -0.00278  -0.04020  -0.04298  -1.63783
   D52        0.47189   0.00003  -0.00092  -0.04398  -0.04491   0.42698
   D53       -1.62506  -0.00005   0.01254  -0.04747  -0.03493  -1.65998
   D54        0.48259  -0.00019   0.00799  -0.04571  -0.03770   0.44489
   D55        2.54933  -0.00032   0.00986  -0.04949  -0.03963   2.50970
   D56       -0.56158   0.00034   0.06492   0.01829   0.08328  -0.47830
   D57       -2.56739   0.00044   0.05964   0.02615   0.08575  -2.48165
   D58        1.59942   0.00102   0.05758   0.02548   0.08304   1.68246
         Item               Value     Threshold  Converged?
 Maximum Force            0.004982     0.000450     NO 
 RMS     Force            0.000699     0.000300     NO 
 Maximum Displacement     0.171510     0.001800     NO 
 RMS     Displacement     0.045197     0.001200     NO 
 Predicted change in Energy=-1.119717D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 21:45:00 2021, MaxMem=  4294967296 cpu:        58.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.280656    1.125351   -0.071464
      2          6           0        2.836574   -0.190611    0.431653
      3          6           0        3.767376   -0.797995   -0.618295
      4          1           0        3.234045   -1.004444   -1.540952
      5          1           0        4.177441   -1.725206   -0.232782
      6          1           0        4.595339   -0.133351   -0.837913
      7          7           0        1.689778   -1.072968    0.695897
      8          1           0        3.393652   -0.011300    1.346706
      9          1           0        1.420388   -1.016225    1.669305
     10          1           0        1.937643   -2.037237    0.526478
     11          8           0        3.035011    2.189291   -0.059319
     12          1           0        3.891219    2.056057    0.354630
     13          8           0        1.152281    1.205050   -0.521855
     14          1           0       -3.229903   -1.555040   -0.368882
     15          6           0       -3.694966   -0.595205   -0.567322
     16          8           0       -1.107630    0.182986    1.363900
     17          1           0       -1.796371   -0.165583   -2.107235
     18          1           0       -4.078202   -0.590659   -1.582103
     19          1           0       -4.534699   -0.463675    0.106125
     20          6           0       -2.201055    0.586478    1.033561
     21          1           0       -1.180337    1.243938   -1.606516
     22          7           0       -1.521398    0.348893   -1.282889
     23          6           0       -2.685818    0.540466   -0.402951
     24          1           0       -3.854220    1.367871    1.593293
     25          8           0       -3.022667    1.045051    1.948170
     26          1           0       -3.169249    1.486403   -0.632035
     27         29           0        0.047206   -0.568141   -0.383390
     28         17           0       -0.428473   -2.674406   -1.116373
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514571   0.000000
     3  C    2.491709   1.528953   0.000000
     4  H    2.757602   2.170594   1.085522   0.000000
     5  H    3.427753   2.143451   1.084664   1.766580   0.000000
     6  H    2.743999   2.169869   1.084208   1.762438   1.753518
     7  N    2.402204   1.470891   2.473686   2.718998   2.734287
     8  H    2.131183   1.086190   2.149369   3.057839   2.458980
     9  H    2.890794   2.054022   3.284675   3.687173   3.423730
    10  H    3.236843   2.055990   2.488804   2.649828   2.385483
    11  O    1.304289   2.438107   3.126130   3.526300   4.081486
    12  H    1.908319   2.483087   3.017868   3.659477   3.837307
    13  O    1.217553   2.386187   3.295483   3.202212   4.221558
    14  H    6.135080   6.269343   7.042530   6.592384   7.410548
    15  C    6.238129   6.619869   7.465271   7.009039   7.960126
    16  O    3.798528   4.070063   5.353233   5.357079   5.841453
    17  H    4.736352   5.283064   5.794149   5.131223   6.452319
    18  H    6.757351   7.213140   7.907275   7.324061   8.441771
    19  H    7.000401   7.383509   8.340324   7.959817   8.809523
    20  C    4.647280   5.132628   6.345673   6.220889   6.901646
    21  H    3.787997   4.727329   5.442971   4.954421   6.277639
    22  N    4.065225   4.714089   5.452353   4.950994   6.154784
    23  C    5.011770   5.632748   6.594055   6.223067   7.229561
    24  H    6.361363   6.967424   8.226227   8.105237   8.798253
    25  O    5.675439   6.177167   7.489208   7.451231   8.017008
    26  H    5.490544   6.325640   7.303111   6.930557   8.027932
    27  Cu   2.820197   2.930426   3.734658   3.418516   4.291890
    28  Cl   4.782193   4.384764   4.623218   4.047602   4.784993
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417270   0.000000
     8  H    2.496299   2.110421   0.000000
     9  H    4.140764   1.011590   2.237792   0.000000
    10  H    3.542554   1.009928   2.626244   1.617428   0.000000
    11  O    2.904393   3.608648   2.635931   3.983778   4.405782
    12  H    2.590647   3.841041   2.346433   4.155994   4.538837
    13  O    3.707541   2.638406   3.161451   3.131633   3.496887
    14  H    7.967157   5.056620   7.014118   5.105853   5.266661
    15  C    8.307568   5.551527   7.365661   5.598805   5.916261
    16  O    6.121430   3.138334   4.505506   2.814650   3.860616
    17  H    6.516607   4.564442   6.236173   5.033229   4.937853
    18  H    8.717411   6.220249   8.046252   6.402129   6.536750
    19  H    9.184657   6.281973   8.037564   6.181578   6.674130
    20  C    7.086011   4.243391   5.635259   4.010945   4.926443
    21  H    5.987162   4.348186   5.587353   4.754273   5.003756
    22  N    6.151831   4.030996   5.585895   4.385556   4.575193
    23  C    7.325194   4.791292   6.350252   4.855766   5.374456
    24  H    8.919612   6.123637   7.382043   5.788885   6.802833
    25  O    8.196639   5.316139   6.530450   4.905850   6.010523
    26  H    7.934407   5.650126   7.016423   5.711750   6.311778
    27  Cu   4.591421   2.029225   3.808149   2.509973   2.561221
    28  Cl   5.636771   3.214952   5.269491   3.732004   2.950161
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960311   0.000000
    13  O    2.174246   2.999037   0.000000
    14  H    7.305135   8.017098   5.181219   0.000000
    15  C    7.300965   8.088843   5.170956   1.084871   0.000000
    16  O    4.817914   5.432818   3.115748   3.244581   3.321071
    17  H    5.751665   6.583703   3.617542   2.647164   2.482050
    18  H    7.787477   8.617871   5.630865   1.766790   1.084744
    19  H    8.022850   8.798119   5.959928   1.766127   1.084428
    20  C    5.583887   6.303683   3.747908   2.758890   2.488167
    21  H    4.588755   5.497846   2.572763   3.683304   3.284163
    22  N    5.064094   5.906970   2.908734   2.716497   2.475431
    23  C    5.963606   6.791786   3.897026   2.165255   1.528118
    24  H    7.132136   7.873989   5.437409   3.575375   2.923574
    25  O    6.483422   7.166820   4.853536   3.488861   3.077357
    26  H    6.270159   7.151798   4.332080   3.053409   2.147943
    27  Cu   4.078656   4.712485   2.093936   3.422517   3.746788
    28  Cl   6.063715   6.572737   4.231124   3.108011   3.910820
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.555931   0.000000
    18  H    4.254616   2.379749   0.000000
    19  H    3.707421   3.533591   1.753462   0.000000
    20  C    1.211408   3.254838   3.427978   2.721921   0.000000
    21  H    3.155040   1.617705   3.429863   4.135314   2.905878
    22  N    2.684068   1.009873   2.740353   3.416082   2.425763
    23  C    2.395878   2.047976   2.146759   2.164675   1.516799
    24  H    3.000055   4.503347   3.737532   2.455459   1.912283
    25  O    2.179884   4.406330   4.031442   2.820572   1.312190
    26  H    3.151655   2.605776   2.458254   2.492416   2.126376
    27  Cu   2.225053   2.555870   4.296093   4.609164   2.897512
    28  Cl   3.844177   3.024424   4.228407   4.821092   4.289246
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011021   0.000000
    23  C    2.051807   1.472028   0.000000
    24  H    4.171784   3.840937   2.456573   0.000000
    25  O    4.008681   3.630177   2.428135   0.960016   0.000000
    26  H    2.228042   2.105459   1.086731   2.331377   2.621781
    27  Cu   2.507295   2.027453   2.949375   4.782943   4.178837
    28  Cl   4.019821   3.219091   3.992490   5.951305   5.473173
                   26         27         28
    26  H    0.000000
    27  Cu   3.824730   0.000000
    28  Cl   5.005873   2.280326   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.335075   -1.194522   -0.370424
      2          6           0       -2.816485   -0.199951    0.665434
      3          6           0       -3.774075    0.801905    0.019675
      4          1           0       -3.279002    1.366382   -0.764307
      5          1           0       -4.130097    1.490005    0.778793
      6          1           0       -4.635905    0.300286   -0.405922
      7          7           0       -1.626147    0.476702    1.202795
      8          1           0       -3.334621   -0.736268    1.455186
      9          1           0       -1.311967    0.016308    2.046977
     10          1           0       -1.845922    1.427262    1.463734
     11          8           0       -3.127004   -2.156631   -0.755605
     12          1           0       -3.956484   -2.196163   -0.273323
     13          8           0       -1.233721   -1.094845   -0.879855
     14          1           0        3.250363    1.291353    0.141946
     15          6           0        3.669177    0.494983   -0.464136
     16          8           0        1.151809   -0.981188    1.121199
     17          1           0        1.683168    0.771103   -1.927043
     18          1           0        4.002100    0.908012   -1.410306
     19          1           0        4.535237    0.083698    0.042588
     20          6           0        2.212079   -1.225386    0.588559
     21          1           0        1.040239   -0.710426   -2.020221
     22          7           0        1.429719   -0.036011   -1.375525
     23          6           0        2.627679   -0.592239   -0.725625
     24          1           0        3.860325   -2.191219    0.673874
     25          8           0        3.059628   -2.034135    1.179682
     26          1           0        3.063851   -1.363469   -1.354864
     27         29           0       -0.058010    0.444640   -0.084709
     28         17           0        0.459440    2.658201    0.094959
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7617874      0.3686036      0.2924520
 Leave Link  202 at Thu Jul  1 21:45:00 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.8475285421 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2175
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    290.708 Ang**2
 GePol: Cavity volume                                =    303.878 Ang**3
 Leave Link  301 at Thu Jul  1 21:45:00 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.84D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.30D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 21:45:01 2021, MaxMem=  4294967296 cpu:        21.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 21:45:02 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975   -0.006560    0.002084   -0.001369 Ang=  -0.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05094990211    
 Leave Link  401 at Thu Jul  1 21:45:26 2021, MaxMem=  4294967296 cpu:       318.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14191875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    841.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.12D-15 for   2054    121.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    634.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.40D-09 for   1670   1613.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    169.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.60D-15 for   1597    293.
 Iteration    2 A^-1*A deviation from unit magnitude is 2.78D-15 for    162.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.29D-16 for   2168     84.
 E= -2747.58531249288    
 DIIS: error= 7.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58531249288     IErMin= 1 ErrMin= 7.17D-03
 ErrMax= 7.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-02 BMatP= 5.54D-02
 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.33D-03 MaxDP=2.29D-01              OVMax= 1.14D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.32D-03    CP:  1.00D+00
 E= -2747.58972434525     Delta-E=       -0.004411852369 Rises=F Damp=F
 DIIS: error= 2.29D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58972434525     IErMin= 2 ErrMin= 2.29D-04
 ErrMax= 2.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-04 BMatP= 5.54D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
 Coeff-Com: -0.204D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.204D-01 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.30D-04 MaxDP=4.87D-02 DE=-4.41D-03 OVMax= 3.44D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  1.00D+00  1.11D+00
 E= -2747.58987990818     Delta-E=       -0.000155562927 Rises=F Damp=F
 DIIS: error= 1.91D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987990818     IErMin= 3 ErrMin= 1.91D-04
 ErrMax= 1.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 3.84D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
 Coeff-Com: -0.127D-01 0.393D+00 0.620D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.127D-01 0.392D+00 0.620D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.70D-02 DE=-1.56D-04 OVMax= 2.19D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  1.00D+00  1.10D+00  6.55D-01
 E= -2747.58991757510     Delta-E=       -0.000037666919 Rises=F Damp=F
 DIIS: error= 8.49D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58991757510     IErMin= 4 ErrMin= 8.49D-05
 ErrMax= 8.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-05 BMatP= 1.95D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.989D-06-0.115D+00 0.290D+00 0.825D+00
 Coeff:      0.989D-06-0.115D+00 0.290D+00 0.825D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.55D-05 MaxDP=6.97D-03 DE=-3.77D-05 OVMax= 1.52D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.24D-05    CP:  1.00D+00  1.11D+00  8.14D-01  1.05D+00
 E= -2747.58993564427     Delta-E=       -0.000018069175 Rises=F Damp=F
 DIIS: error= 6.92D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58993564427     IErMin= 5 ErrMin= 6.92D-05
 ErrMax= 6.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-06 BMatP= 4.58D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-03-0.513D-01 0.698D-01 0.266D+00 0.715D+00
 Coeff:      0.428D-03-0.513D-01 0.698D-01 0.266D+00 0.715D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=3.53D-03 DE=-1.81D-05 OVMax= 1.02D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  1.00D+00  1.11D+00  8.77D-01  1.09D+00  1.34D+00
 E= -2747.58994152380     Delta-E=       -0.000005879526 Rises=F Damp=F
 DIIS: error= 6.64D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58994152380     IErMin= 6 ErrMin= 6.64D-05
 ErrMax= 6.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 5.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05 0.632D-01-0.164D+00-0.454D+00 0.250D-01 0.153D+01
 Coeff:      0.165D-05 0.632D-01-0.164D+00-0.454D+00 0.250D-01 0.153D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.99D-05 MaxDP=9.19D-03 DE=-5.88D-06 OVMax= 2.52D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  1.00D+00  1.13D+00  9.90D-01  1.18D+00  2.46D+00
                    CP:  2.96D+00
 E= -2747.58995348090     Delta-E=       -0.000011957103 Rises=F Damp=F
 DIIS: error= 5.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58995348090     IErMin= 7 ErrMin= 5.17D-05
 ErrMax= 5.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 3.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-03 0.665D-01-0.103D+00-0.347D+00-0.733D+00 0.227D+00
 Coeff-Com:  0.189D+01
 Coeff:     -0.470D-03 0.665D-01-0.103D+00-0.347D+00-0.733D+00 0.227D+00
 Coeff:      0.189D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=1.87D-02 DE=-1.20D-05 OVMax= 4.59D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.16D-05    CP:  1.00D+00  1.15D+00  1.10D+00  1.50D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00
 E= -2747.58996869307     Delta-E=       -0.000015212172 Rises=F Damp=F
 DIIS: error= 3.08D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58996869307     IErMin= 8 ErrMin= 3.08D-05
 ErrMax= 3.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 2.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-03 0.463D-02 0.322D-01 0.565D-01-0.487D+00-0.800D+00
 Coeff-Com:  0.118D+01 0.101D+01
 Coeff:     -0.315D-03 0.463D-02 0.322D-01 0.565D-01-0.487D+00-0.800D+00
 Coeff:      0.118D+01 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.54D-02 DE=-1.52D-05 OVMax= 3.62D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.04D-05    CP:  9.99D-01  1.17D+00  1.26D+00  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.88D+00
 E= -2747.58997508796     Delta-E=       -0.000006394887 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58997508796     IErMin= 9 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-07 BMatP= 1.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.601D-04-0.355D-01 0.793D-01 0.239D+00 0.942D-01-0.674D+00
 Coeff-Com: -0.278D+00 0.665D+00 0.910D+00
 Coeff:      0.601D-04-0.355D-01 0.793D-01 0.239D+00 0.942D-01-0.674D+00
 Coeff:     -0.278D+00 0.665D+00 0.910D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.34D-05 MaxDP=1.05D-02 DE=-6.39D-06 OVMax= 2.37D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  9.98D-01  1.18D+00  1.32D+00  1.77D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00  1.27D+00
 E= -2747.58997665837     Delta-E=       -0.000001570416 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58997665837     IErMin=10 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 5.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-04-0.135D-01 0.233D-01 0.772D-01 0.104D+00-0.124D+00
 Coeff-Com: -0.276D+00 0.103D+00 0.314D+00 0.792D+00
 Coeff:      0.672D-04-0.135D-01 0.233D-01 0.772D-01 0.104D+00-0.124D+00
 Coeff:     -0.276D+00 0.103D+00 0.314D+00 0.792D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.71D-03 DE=-1.57D-06 OVMax= 4.33D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  9.98D-01  1.18D+00  1.33D+00  1.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.37D+00  1.18D+00
 E= -2747.58997674013     Delta-E=       -0.000000081755 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58997674013     IErMin=11 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 5.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-06 0.433D-02-0.110D-01-0.313D-01-0.159D-02 0.106D+00
 Coeff-Com: -0.193D-02-0.847D-01-0.148D+00 0.189D+00 0.979D+00
 Coeff:     -0.138D-06 0.433D-02-0.110D-01-0.313D-01-0.159D-02 0.106D+00
 Coeff:     -0.193D-02-0.847D-01-0.148D+00 0.189D+00 0.979D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.03D-06 MaxDP=7.83D-04 DE=-8.18D-08 OVMax= 1.47D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.98D-01  1.18D+00  1.32D+00  1.82D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.33D+00  1.30D+00
                    CP:  1.41D+00
 E= -2747.58997676652     Delta-E=       -0.000000026391 Rises=F Damp=F
 DIIS: error= 3.56D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58997676652     IErMin=12 ErrMin= 3.56D-06
 ErrMax= 3.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.398D-02-0.772D-02-0.243D-01-0.227D-01 0.551D-01
 Coeff-Com:  0.535D-01-0.369D-01-0.113D+00-0.101D+00 0.257D+00 0.935D+00
 Coeff:     -0.138D-04 0.398D-02-0.772D-02-0.243D-01-0.227D-01 0.551D-01
 Coeff:      0.535D-01-0.369D-01-0.113D+00-0.101D+00 0.257D+00 0.935D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=4.67D-04 DE=-2.64D-08 OVMax= 8.19D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.74D-07    CP:  9.98D-01  1.18D+00  1.32D+00  1.83D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.63D+00  1.29D+00  1.34D+00
                    CP:  1.58D+00  1.61D+00
 E= -2747.58997678335     Delta-E=       -0.000000016832 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58997678335     IErMin=13 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 9.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-05-0.407D-02 0.101D-01 0.288D-01 0.570D-02-0.939D-01
 Coeff-Com: -0.846D-02 0.733D-01 0.142D+00-0.146D+00-0.861D+00-0.965D-01
 Coeff-Com:  0.195D+01
 Coeff:      0.232D-05-0.407D-02 0.101D-01 0.288D-01 0.570D-02-0.939D-01
 Coeff:     -0.846D-02 0.733D-01 0.142D+00-0.146D+00-0.861D+00-0.965D-01
 Coeff:      0.195D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=6.28D-04 DE=-1.68D-08 OVMax= 1.87D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.86D-07    CP:  9.98D-01  1.18D+00  1.32D+00  1.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.24D+00  1.36D+00
                    CP:  1.72D+00  2.69D+00  3.00D+00
 E= -2747.58997681138     Delta-E=       -0.000000028029 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58997681138     IErMin=14 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 6.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-04-0.322D-02 0.644D-02 0.199D-01 0.182D-01-0.512D-01
 Coeff-Com: -0.327D-01 0.234D-01 0.110D+00 0.187D-01-0.310D+00-0.765D+00
 Coeff-Com:  0.316D+00 0.165D+01
 Coeff:      0.100D-04-0.322D-02 0.644D-02 0.199D-01 0.182D-01-0.512D-01
 Coeff:     -0.327D-01 0.234D-01 0.110D+00 0.187D-01-0.310D+00-0.765D+00
 Coeff:      0.316D+00 0.165D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=8.53D-04 DE=-2.80D-08 OVMax= 2.23D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.64D-06    CP:  9.98D-01  1.18D+00  1.31D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.19D+00  1.38D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2747.58997682938     Delta-E=       -0.000000018001 Rises=F Damp=F
 DIIS: error= 7.85D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58997682938     IErMin=15 ErrMin= 7.85D-07
 ErrMax= 7.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-05 0.108D-03-0.890D-03-0.193D-02 0.609D-02 0.108D-01
 Coeff-Com: -0.757D-02-0.220D-01 0.275D-02 0.456D-01 0.173D+00-0.330D+00
 Coeff-Com: -0.536D+00 0.805D+00 0.855D+00
 Coeff:      0.316D-05 0.108D-03-0.890D-03-0.193D-02 0.609D-02 0.108D-01
 Coeff:     -0.757D-02-0.220D-01 0.275D-02 0.456D-01 0.173D+00-0.330D+00
 Coeff:     -0.536D+00 0.805D+00 0.855D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=2.76D-04 DE=-1.80D-08 OVMax= 8.77D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.95D-07    CP:  9.98D-01  1.18D+00  1.31D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.17D+00  1.39D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
 E= -2747.58997683228     Delta-E=       -0.000000002898 Rises=F Damp=F
 DIIS: error= 2.74D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58997683228     IErMin=16 ErrMin= 2.74D-07
 ErrMax= 2.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-05 0.111D-02-0.250D-02-0.740D-02-0.335D-02 0.208D-01
 Coeff-Com:  0.852D-02-0.192D-01-0.313D-01 0.108D-01 0.188D+00 0.124D+00
 Coeff-Com: -0.344D+00-0.250D+00 0.374D+00 0.931D+00
 Coeff:     -0.194D-05 0.111D-02-0.250D-02-0.740D-02-0.335D-02 0.208D-01
 Coeff:      0.852D-02-0.192D-01-0.313D-01 0.108D-01 0.188D+00 0.124D+00
 Coeff:     -0.344D+00-0.250D+00 0.374D+00 0.931D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.11D-07 MaxDP=5.60D-05 DE=-2.90D-09 OVMax= 3.76D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.73D-07    CP:  9.98D-01  1.18D+00  1.31D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.17D+00  1.39D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.74D+00
 E= -2747.58997683273     Delta-E=       -0.000000000449 Rises=F Damp=F
 DIIS: error= 9.59D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58997683273     IErMin=17 ErrMin= 9.59D-08
 ErrMax= 9.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 2.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.749D-06 0.176D-03-0.295D-03-0.990D-03-0.153D-02 0.181D-02
 Coeff-Com:  0.310D-02-0.112D-02-0.479D-02-0.442D-02 0.158D-01 0.765D-01
 Coeff-Com:  0.101D-01-0.184D+00-0.662D-01 0.192D+00 0.963D+00
 Coeff:     -0.749D-06 0.176D-03-0.295D-03-0.990D-03-0.153D-02 0.181D-02
 Coeff:      0.310D-02-0.112D-02-0.479D-02-0.442D-02 0.158D-01 0.765D-01
 Coeff:      0.101D-01-0.184D+00-0.662D-01 0.192D+00 0.963D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=2.48D-05 DE=-4.49D-10 OVMax= 7.45D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.98D-01  1.18D+00  1.31D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.17D+00  1.39D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.89D+00  1.19D+00
 E= -2747.58997683282     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 6.25D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58997683282     IErMin=18 ErrMin= 6.25D-08
 ErrMax= 6.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 4.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-06-0.251D-03 0.575D-03 0.168D-02 0.641D-03-0.502D-02
 Coeff-Com: -0.129D-02 0.397D-02 0.776D-02-0.470D-02-0.441D-01-0.195D-01
 Coeff-Com:  0.936D-01 0.330D-01-0.119D+00-0.218D+00 0.204D+00 0.107D+01
 Coeff:      0.366D-06-0.251D-03 0.575D-03 0.168D-02 0.641D-03-0.502D-02
 Coeff:     -0.129D-02 0.397D-02 0.776D-02-0.470D-02-0.441D-01-0.195D-01
 Coeff:      0.936D-01 0.330D-01-0.119D+00-0.218D+00 0.204D+00 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.77D-08 MaxDP=7.17D-06 DE=-9.19D-11 OVMax= 3.44D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  9.98D-01  1.18D+00  1.31D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.17D+00  1.39D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  2.00D+00  1.28D+00  1.37D+00
 E= -2747.58997683288     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 4.77D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58997683288     IErMin=19 ErrMin= 4.77D-08
 ErrMax= 4.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 1.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-06-0.511D-04 0.101D-03 0.319D-03 0.289D-03-0.845D-03
 Coeff-Com: -0.476D-03 0.659D-03 0.140D-02-0.505D-03-0.906D-02-0.165D-01
 Coeff-Com:  0.109D-01 0.390D-01-0.450D-03-0.583D-01-0.182D+00 0.921D-01
 Coeff-Com:  0.112D+01
 Coeff:      0.140D-06-0.511D-04 0.101D-03 0.319D-03 0.289D-03-0.845D-03
 Coeff:     -0.476D-03 0.659D-03 0.140D-02-0.505D-03-0.906D-02-0.165D-01
 Coeff:      0.109D-01 0.390D-01-0.450D-03-0.583D-01-0.182D+00 0.921D-01
 Coeff:      0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.50D-05 DE=-5.73D-11 OVMax= 2.21D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  9.98D-01  1.18D+00  1.31D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.17D+00  1.39D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  2.03D+00  1.31D+00  1.36D+00  1.44D+00
 E= -2747.58997683288     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58997683288     IErMin=20 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 4.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-06 0.762D-04-0.175D-03-0.507D-03-0.202D-03 0.156D-02
 Coeff-Com:  0.266D-03-0.870D-03-0.286D-02 0.198D-02 0.128D-01 0.510D-02
 Coeff-Com: -0.296D-01-0.763D-02 0.413D-01 0.702D-01-0.106D+00-0.379D+00
 Coeff-Com:  0.202D+00 0.119D+01
 Coeff:     -0.105D-06 0.762D-04-0.175D-03-0.507D-03-0.202D-03 0.156D-02
 Coeff:      0.266D-03-0.870D-03-0.286D-02 0.198D-02 0.128D-01 0.510D-02
 Coeff:     -0.296D-01-0.763D-02 0.413D-01 0.702D-01-0.106D+00-0.379D+00
 Coeff:      0.202D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.13D-08 MaxDP=6.47D-06 DE=-1.82D-12 OVMax= 2.02D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58997683302     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 3.33D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58997683302     IErMin=20 ErrMin= 3.33D-08
 ErrMax= 3.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 2.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.751D-05-0.126D-04-0.473D-04-0.879D-04 0.140D-03 0.171D-04
 Coeff-Com:  0.844D-04-0.492D-03 0.815D-03 0.264D-02 0.651D-02-0.331D-02
 Coeff-Com: -0.177D-01 0.142D-02 0.277D-01 0.724D-01-0.703D-01-0.482D+00
 Coeff-Com:  0.142D+00 0.132D+01
 Coeff:      0.751D-05-0.126D-04-0.473D-04-0.879D-04 0.140D-03 0.171D-04
 Coeff:      0.844D-04-0.492D-03 0.815D-03 0.264D-02 0.651D-02-0.331D-02
 Coeff:     -0.177D-01 0.142D-02 0.277D-01 0.724D-01-0.703D-01-0.482D+00
 Coeff:      0.142D+00 0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.74D-08 MaxDP=1.49D-05 DE=-1.36D-10 OVMax= 1.99D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.95D-08    CP:  1.00D+00
 E= -2747.58997683304     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.51D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58997683304     IErMin=20 ErrMin= 2.51D-08
 ErrMax= 2.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-13 BMatP= 1.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.665D-05 0.543D-05-0.358D-04-0.196D-03 0.298D-03-0.218D-03
 Coeff-Com:  0.651D-03-0.118D-02-0.245D-02-0.161D-04 0.104D-01-0.588D-03
 Coeff-Com: -0.195D-01-0.299D-01 0.601D-01 0.200D+00-0.113D+00-0.747D+00
 Coeff-Com: -0.488D-01 0.169D+01
 Coeff:      0.665D-05 0.543D-05-0.358D-04-0.196D-03 0.298D-03-0.218D-03
 Coeff:      0.651D-03-0.118D-02-0.245D-02-0.161D-04 0.104D-01-0.588D-03
 Coeff:     -0.195D-01-0.299D-01 0.601D-01 0.200D+00-0.113D+00-0.747D+00
 Coeff:     -0.488D-01 0.169D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.47D-05 DE=-2.46D-11 OVMax= 2.39D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  1.00D+00  2.33D+00
 E= -2747.58997683305     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58997683305     IErMin=20 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 7.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D-05 0.277D-04-0.240D-04 0.367D-04-0.414D-04 0.509D-04
 Coeff-Com: -0.508D-03-0.970D-03-0.417D-02-0.362D-04 0.112D-01 0.318D-02
 Coeff-Com: -0.798D-02-0.588D-01-0.476D-02 0.354D+00 0.680D-01-0.879D+00
 Coeff-Com: -0.462D+00 0.198D+01
 Coeff:      0.818D-05 0.277D-04-0.240D-04 0.367D-04-0.414D-04 0.509D-04
 Coeff:     -0.508D-03-0.970D-03-0.417D-02-0.362D-04 0.112D-01 0.318D-02
 Coeff:     -0.798D-02-0.588D-01-0.476D-02 0.354D+00 0.680D-01-0.879D+00
 Coeff:     -0.462D+00 0.198D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.78D-08 MaxDP=8.50D-06 DE=-1.27D-11 OVMax= 2.53D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.00D+00  3.00D+00  1.77D+00
 E= -2747.58997683304     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 6.22D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58997683305     IErMin=20 ErrMin= 6.22D-09
 ErrMax= 6.22D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-14 BMatP= 3.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-05 0.433D-04-0.721D-04 0.631D-04-0.200D-03 0.415D-03
 Coeff-Com:  0.106D-02 0.424D-03-0.399D-02-0.100D-02 0.713D-02 0.128D-01
 Coeff-Com: -0.173D-01-0.777D-01 0.833D-02 0.282D+00 0.990D-01-0.611D+00
 Coeff-Com: -0.130D+00 0.143D+01
 Coeff:      0.426D-05 0.433D-04-0.721D-04 0.631D-04-0.200D-03 0.415D-03
 Coeff:      0.106D-02 0.424D-03-0.399D-02-0.100D-02 0.713D-02 0.128D-01
 Coeff:     -0.173D-01-0.777D-01 0.833D-02 0.282D+00 0.990D-01-0.611D+00
 Coeff:     -0.130D+00 0.143D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.42D-08 MaxDP=3.79D-06 DE= 1.64D-11 OVMax= 1.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.00D+00  3.00D+00  2.14D+00  1.46D+00
 E= -2747.58997683298     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.80D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58997683305     IErMin=20 ErrMin= 1.80D-09
 ErrMax= 1.80D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 7.62D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.232D-04 0.480D-05-0.478D-04 0.229D-03 0.679D-03
 Coeff-Com:  0.924D-03-0.155D-02-0.259D-02 0.215D-02 0.633D-02 0.433D-02
 Coeff-Com: -0.294D-01-0.656D-01 0.967D-01 0.208D+00-0.135D+00-0.426D+00
 Coeff-Com:  0.458D+00 0.883D+00
 Coeff:      0.120D-04-0.232D-04 0.480D-05-0.478D-04 0.229D-03 0.679D-03
 Coeff:      0.924D-03-0.155D-02-0.259D-02 0.215D-02 0.633D-02 0.433D-02
 Coeff:     -0.294D-01-0.656D-01 0.967D-01 0.208D+00-0.135D+00-0.426D+00
 Coeff:      0.458D+00 0.883D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=2.75D-06 DE= 5.55D-11 OVMax= 2.71D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.75D-09    CP:  1.00D+00  3.00D+00  2.30D+00  1.44D+00  1.50D+00
 E= -2747.58997683309     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.02D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58997683309     IErMin=20 ErrMin= 1.02D-09
 ErrMax= 1.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-15 BMatP= 1.87D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.583D-05-0.217D-04 0.196D-04-0.643D-05 0.921D-04 0.306D-03
 Coeff-Com:  0.161D-03-0.872D-03-0.538D-03 0.955D-04 0.530D-02 0.323D-02
 Coeff-Com: -0.281D-01-0.158D-01 0.621D-01 0.589D-01-0.131D+00-0.850D-01
 Coeff-Com:  0.280D+00 0.851D+00
 Coeff:      0.583D-05-0.217D-04 0.196D-04-0.643D-05 0.921D-04 0.306D-03
 Coeff:      0.161D-03-0.872D-03-0.538D-03 0.955D-04 0.530D-02 0.323D-02
 Coeff:     -0.281D-01-0.158D-01 0.621D-01 0.589D-01-0.131D+00-0.850D-01
 Coeff:      0.280D+00 0.851D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.57D-09 MaxDP=7.32D-07 DE=-1.06D-10 OVMax= 6.48D-08

 Error on total polarization charges =  0.01361
 SCF Done:  E(UBHandHLYP) =  -2747.58997683     A.U. after   26 cycles
            NFock= 26  Conv=0.46D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739164053596D+03 PE=-9.667002058681D+03 EE= 2.600400499711D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 21:51:00 2021, MaxMem=  4294967296 cpu:      4730.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21205583D+03


 **** Warning!!: The largest beta MO coefficient is  0.21021887D+03

 Leave Link  801 at Thu Jul  1 21:51:00 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 21:51:02 2021, MaxMem=  4294967296 cpu:        27.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 21:51:03 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 21:56:40 2021, MaxMem=  4294967296 cpu:      4625.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.71D+00 7.10D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-01 2.04D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.75D-03 7.51D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.15D-05 5.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-07 4.13D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-09 4.10D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-11 3.63D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-13 2.94D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.26D-15 4.05D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D-15 3.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 22:18:54 2021, MaxMem=  4294967296 cpu:     18988.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul  1 22:19:15 2021, MaxMem=  4294967296 cpu:       280.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 22:19:15 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 22:23:22 2021, MaxMem=  4294967296 cpu:      3473.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.19322525D+00-2.86626077D+00-5.47541522D-01
 Polarizability= 1.74878410D+02 1.65696173D+00 1.56185513D+02
                -7.96666530D+00 1.29894873D+00 1.34171391D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009626   -0.000000542   -0.000014296
      2        6          -0.000037593    0.000016682    0.000023218
      3        6           0.000005049   -0.000028608    0.000018912
      4        1           0.000017343   -0.000004153    0.000022721
      5        1          -0.000000149   -0.000018088   -0.000002594
      6        1           0.000019388   -0.000026329    0.000015335
      7        7          -0.000027536   -0.000010888    0.000040895
      8        1          -0.000020552   -0.000005164   -0.000002947
      9        1          -0.000021989   -0.000025173   -0.000021596
     10        1           0.000007387    0.000005869    0.000005973
     11        8           0.000010351    0.000000626    0.000018445
     12        1          -0.000007465   -0.000024869   -0.000008633
     13        8          -0.000122260   -0.000105569   -0.000071410
     14        1          -0.000024163   -0.000116040   -0.000033507
     15        6          -0.000086546    0.000092534   -0.000062575
     16        8          -0.000022457    0.000063647   -0.000000945
     17        1          -0.000058509    0.000000296    0.000063043
     18        1           0.000030075   -0.000006513   -0.000071167
     19        1          -0.000080627   -0.000379682   -0.000198582
     20        6          -0.000017392   -0.000116978    0.000026345
     21        1           0.000032156    0.000146714    0.000041970
     22        7           0.000171473    0.000102815    0.000134546
     23        6          -0.000190016   -0.000044837   -0.000163762
     24        1           0.000065226    0.000344553    0.000140411
     25        8           0.000049855    0.000038880    0.000030181
     26        1           0.000119666   -0.000086187    0.000046849
     27       29           0.000203782    0.000152276   -0.000162965
     28       17          -0.000004873    0.000034730    0.000186137
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000379682 RMS     0.000094315
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 22:23:22 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000626374 RMS     0.000176138
 Search for a local minimum.
 Step number   5 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17614D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.22D-05 DEPred=-1.12D-04 R= 8.24D-01
 TightC=F SS=  1.41D+00  RLast= 2.43D-01 DXNew= 2.5227D-01 7.2773D-01
 Trust test= 8.24D-01 RLast= 2.43D-01 DXMaxT set to 2.52D-01
 ITU=  1  0  0 -1  0
     Eigenvalues ---    0.00063   0.00212   0.00252   0.00287   0.00361
     Eigenvalues ---    0.00741   0.00842   0.01298   0.01385   0.02131
     Eigenvalues ---    0.02632   0.03403   0.03788   0.03904   0.04401
     Eigenvalues ---    0.04555   0.04619   0.04788   0.04818   0.04920
     Eigenvalues ---    0.04960   0.05241   0.05314   0.05614   0.05786
     Eigenvalues ---    0.05840   0.05928   0.07341   0.08002   0.08635
     Eigenvalues ---    0.09223   0.09827   0.10362   0.10630   0.13074
     Eigenvalues ---    0.13337   0.13372   0.14333   0.14861   0.15461
     Eigenvalues ---    0.16042   0.16328   0.16518   0.17492   0.17949
     Eigenvalues ---    0.18145   0.20094   0.20753   0.24645   0.24939
     Eigenvalues ---    0.25382   0.26183   0.30229   0.30931   0.33262
     Eigenvalues ---    0.34377   0.35909   0.36184   0.36294   0.36386
     Eigenvalues ---    0.36456   0.36463   0.37044   0.37052   0.37072
     Eigenvalues ---    0.40925   0.47238   0.47450   0.47838   0.47853
     Eigenvalues ---    0.49088   0.52873   0.55506   0.55654   0.72954
     Eigenvalues ---    0.87461   0.90279   1.18080
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-1.21639617D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.7389116464D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.70228    0.29772
 Iteration  1 RMS(Cart)=  0.01405720 RMS(Int)=  0.00007722
 Iteration  2 RMS(Cart)=  0.00014890 RMS(Int)=  0.00000087
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000087
 ITry= 1 IFail=0 DXMaxC= 5.75D-02 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86213  -0.00003  -0.00008   0.00001  -0.00007   2.86206
    R2        2.46475  -0.00002  -0.00063   0.00012  -0.00051   2.46423
    R3        2.30084   0.00014   0.00050   0.00003   0.00052   2.30137
    R4        2.88930   0.00005   0.00003   0.00007   0.00010   2.88940
    R5        2.77958  -0.00020  -0.00008  -0.00031  -0.00039   2.77919
    R6        2.05260  -0.00002   0.00025  -0.00030  -0.00005   2.05255
    R7        2.05134  -0.00001  -0.00008   0.00006  -0.00002   2.05132
    R8        2.04972   0.00000  -0.00009   0.00008  -0.00001   2.04971
    R9        2.04886   0.00000   0.00002  -0.00005  -0.00003   2.04883
   R10        1.91163  -0.00003  -0.00010   0.00000  -0.00009   1.91153
   R11        1.90849   0.00000  -0.00007   0.00000  -0.00008   1.90841
   R12        3.83468  -0.00015   0.00086  -0.00022   0.00064   3.83532
   R13        1.81472  -0.00001  -0.00008   0.00011   0.00003   1.81476
   R14        2.05011   0.00009  -0.00022   0.00011  -0.00011   2.05000
   R15        2.04987   0.00004   0.00018   0.00010   0.00028   2.05015
   R16        2.04927  -0.00010  -0.00009  -0.00003  -0.00012   2.04915
   R17        2.88773   0.00045   0.00045   0.00000   0.00045   2.88818
   R18        2.28923  -0.00003  -0.00024   0.00008  -0.00016   2.28907
   R19        1.90838  -0.00004   0.00002  -0.00002   0.00000   1.90839
   R20        2.86633   0.00027   0.00040   0.00041   0.00081   2.86714
   R21        2.47968   0.00019   0.00032  -0.00005   0.00028   2.47996
   R22        1.91055   0.00013   0.00010   0.00021   0.00032   1.91087
   R23        2.78173  -0.00001  -0.00015   0.00060   0.00045   2.78218
   R24        3.83133  -0.00002  -0.00021   0.00163   0.00142   3.83275
   R25        2.05362  -0.00014  -0.00016  -0.00019  -0.00036   2.05327
   R26        1.81417  -0.00001  -0.00005  -0.00006  -0.00011   1.81406
   R27        4.30919  -0.00009  -0.00033  -0.00040  -0.00073   4.30846
    A1        2.08676   0.00004   0.00042  -0.00008   0.00033   2.08710
    A2        2.11755  -0.00014   0.00006  -0.00009  -0.00003   2.11752
    A3        2.07836   0.00010  -0.00048   0.00020  -0.00028   2.07808
    A4        1.91824   0.00006  -0.00013   0.00084   0.00071   1.91896
    A5        1.86996  -0.00021  -0.00026   0.00010  -0.00016   1.86980
    A6        1.90145   0.00010  -0.00069   0.00010  -0.00060   1.90085
    A7        1.93875   0.00006   0.00008  -0.00024  -0.00016   1.93859
    A8        1.90908  -0.00005   0.00035  -0.00019   0.00016   1.90924
    A9        1.92576   0.00005   0.00062  -0.00059   0.00003   1.92578
   A10        1.93920   0.00000  -0.00014  -0.00004  -0.00018   1.93902
   A11        1.90252   0.00002   0.00015  -0.00024  -0.00009   1.90243
   A12        1.93958   0.00003   0.00018   0.00030   0.00048   1.94006
   A13        1.90209  -0.00002  -0.00016   0.00000  -0.00016   1.90192
   A14        1.89612  -0.00001  -0.00018   0.00027   0.00009   1.89620
   A15        1.88318  -0.00002   0.00016  -0.00029  -0.00013   1.88304
   A16        1.92500   0.00021   0.00051   0.00021   0.00073   1.92573
   A17        1.92972   0.00003   0.00044   0.00000   0.00044   1.93016
   A18        1.96743  -0.00047  -0.00235   0.00196  -0.00038   1.96705
   A19        1.85494  -0.00005   0.00016  -0.00020  -0.00003   1.85491
   A20        1.85697   0.00007  -0.00006  -0.00051  -0.00058   1.85639
   A21        1.92514   0.00024   0.00142  -0.00160  -0.00018   1.92496
   A22        1.98942  -0.00004  -0.00011   0.00001  -0.00010   1.98932
   A23        1.90316  -0.00004  -0.00076  -0.00011  -0.00087   1.90229
   A24        1.90251  -0.00027   0.00043  -0.00073  -0.00030   1.90221
   A25        1.93345   0.00000   0.00025  -0.00021   0.00004   1.93349
   A26        1.88271  -0.00018  -0.00024   0.00013  -0.00011   1.88260
   A27        1.90797  -0.00016  -0.00143  -0.00049  -0.00191   1.90606
   A28        1.93311   0.00063   0.00170   0.00140   0.00310   1.93620
   A29        2.13722  -0.00025  -0.00044  -0.00060  -0.00104   2.13618
   A30        2.08460  -0.00028   0.00014  -0.00068  -0.00054   2.08405
   A31        2.06077   0.00053   0.00030   0.00135   0.00165   2.06243
   A32        1.85622   0.00009   0.00018  -0.00028  -0.00010   1.85612
   A33        1.91651  -0.00033  -0.00172   0.00017  -0.00155   1.91496
   A34        1.92026   0.00000   0.00261   0.00106   0.00367   1.92392
   A35        1.92089   0.00009  -0.00006  -0.00074  -0.00080   1.92009
   A36        1.85609  -0.00011  -0.00141  -0.00028  -0.00168   1.85441
   A37        1.98850   0.00025   0.00041   0.00002   0.00043   1.98893
   A38        1.91290   0.00051   0.00192   0.00219   0.00411   1.91701
   A39        1.94053  -0.00046  -0.00154   0.00001  -0.00153   1.93900
   A40        1.90758   0.00011  -0.00027   0.00050   0.00023   1.90781
   A41        1.89364  -0.00009  -0.00092  -0.00140  -0.00232   1.89132
   A42        1.89168  -0.00015   0.00096  -0.00086   0.00010   1.89179
   A43        1.91682   0.00010  -0.00008  -0.00048  -0.00056   1.91626
   A44        1.98473   0.00037   0.00017   0.00116   0.00134   1.98606
   A45        1.68105  -0.00018   0.00040  -0.00393  -0.00353   1.67752
   A46        1.68483   0.00010   0.00313   0.00312   0.00625   1.69108
   A47        3.36587  -0.00008   0.00353  -0.00081   0.00272   3.36859
   A48        3.12162   0.00006  -0.00051  -0.00484  -0.00535   3.11627
    D1       -1.33678  -0.00001   0.00719  -0.00239   0.00480  -1.33198
    D2        2.83805   0.00001   0.00733  -0.00264   0.00468   2.84274
    D3        0.75471   0.00002   0.00711  -0.00205   0.00506   0.75977
    D4        1.77026  -0.00004   0.00715  -0.00155   0.00560   1.77585
    D5       -0.33810  -0.00001   0.00729  -0.00181   0.00548  -0.33261
    D6       -2.42144  -0.00001   0.00708  -0.00122   0.00586  -2.41558
    D7       -0.08907   0.00000   0.00306  -0.00130   0.00176  -0.08731
    D8        3.08630   0.00003   0.00308  -0.00211   0.00098   3.08728
    D9       -1.07141   0.00011   0.00061   0.00107   0.00168  -1.06973
   D10        3.11538   0.00012   0.00081   0.00125   0.00206   3.11744
   D11        1.04212   0.00011   0.00041   0.00158   0.00199   1.04411
   D12        0.99497  -0.00008   0.00026   0.00158   0.00183   0.99680
   D13       -1.10143  -0.00007   0.00045   0.00176   0.00221  -1.09921
   D14        3.10850  -0.00008   0.00005   0.00209   0.00214   3.11064
   D15        3.12494  -0.00002   0.00132   0.00055   0.00187   3.12681
   D16        1.02855  -0.00001   0.00152   0.00074   0.00225   1.03080
   D17       -1.04472  -0.00001   0.00112   0.00106   0.00218  -1.04253
   D18       -1.65003  -0.00002  -0.00275  -0.00270  -0.00544  -1.65548
   D19        2.58664  -0.00011  -0.00353  -0.00258  -0.00612   2.58052
   D20        0.42276  -0.00010  -0.00401  -0.00192  -0.00593   0.41683
   D21        2.53785   0.00001  -0.00247  -0.00365  -0.00612   2.53173
   D22        0.49134  -0.00008  -0.00325  -0.00354  -0.00679   0.48455
   D23       -1.67254  -0.00007  -0.00373  -0.00288  -0.00660  -1.67914
   D24        0.41761   0.00001  -0.00339  -0.00285  -0.00624   0.41138
   D25       -1.62890  -0.00008  -0.00417  -0.00274  -0.00691  -1.63581
   D26        2.49041  -0.00007  -0.00465  -0.00208  -0.00672   2.48369
   D27        2.30831  -0.00019   0.00925   0.00571   0.01496   2.32327
   D28       -1.86282  -0.00016   0.00845   0.00680   0.01525  -1.84757
   D29        0.14190  -0.00006   0.00932   0.00549   0.01481   0.15671
   D30       -1.09631   0.00001   0.00150  -0.00278  -0.00128  -1.09759
   D31        0.99717  -0.00007   0.00062  -0.00308  -0.00246   0.99471
   D32        3.11608  -0.00018  -0.00065  -0.00334  -0.00399   3.11209
   D33        3.08923   0.00015   0.00320  -0.00220   0.00100   3.09023
   D34       -1.10048   0.00007   0.00232  -0.00250  -0.00018  -1.10066
   D35        1.01844  -0.00003   0.00105  -0.00276  -0.00172   1.01672
   D36        1.01704   0.00008   0.00336  -0.00291   0.00045   1.01749
   D37        3.11052   0.00001   0.00248  -0.00321  -0.00073   3.10979
   D38       -1.05375  -0.00010   0.00120  -0.00347  -0.00226  -1.05601
   D39        1.82232  -0.00030  -0.01419  -0.00318  -0.01737   1.80495
   D40       -0.29958   0.00001  -0.01290  -0.00366  -0.01656  -0.31614
   D41       -2.38026   0.00004  -0.01282  -0.00181  -0.01463  -2.39489
   D42       -1.28207  -0.00050  -0.01428  -0.00540  -0.01967  -1.30174
   D43        2.87921  -0.00019  -0.01298  -0.00588  -0.01886   2.86035
   D44        0.79854  -0.00017  -0.01291  -0.00403  -0.01694   0.78160
   D45        3.11043  -0.00036  -0.00558  -0.00780  -0.01338   3.09705
   D46       -0.06720  -0.00017  -0.00551  -0.00565  -0.01116  -0.07837
   D47        0.50280  -0.00016   0.01279   0.00301   0.01580   0.51860
   D48        2.60767   0.00012   0.01362   0.00482   0.01844   2.62611
   D49       -1.61071  -0.00006   0.01419   0.00269   0.01688  -1.59382
   D50        2.54048  -0.00020   0.01197   0.00233   0.01430   2.55479
   D51       -1.63783   0.00009   0.01280   0.00414   0.01694  -1.62089
   D52        0.42698  -0.00009   0.01337   0.00201   0.01538   0.44236
   D53       -1.65998  -0.00010   0.01040   0.00147   0.01187  -1.64812
   D54        0.44489   0.00019   0.01122   0.00328   0.01450   0.45939
   D55        2.50970   0.00000   0.01180   0.00115   0.01295   2.52264
   D56       -0.47830  -0.00025  -0.02479  -0.00646  -0.03125  -0.50955
   D57       -2.48165  -0.00030  -0.02553  -0.00650  -0.03203  -2.51368
   D58        1.68246  -0.00049  -0.02472  -0.00540  -0.03012   1.65234
         Item               Value     Threshold  Converged?
 Maximum Force            0.000626     0.000450     NO 
 RMS     Force            0.000176     0.000300     YES
 Maximum Displacement     0.057484     0.001800     NO 
 RMS     Displacement     0.014044     0.001200     NO 
 Predicted change in Energy=-2.740326D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 22:23:26 2021, MaxMem=  4294967296 cpu:        49.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.282019    1.123805   -0.078907
      2          6           0        2.836283   -0.190731    0.429629
      3          6           0        3.770301   -0.802122   -0.615202
      4          1           0        3.240128   -1.009902   -1.539367
      5          1           0        4.177039   -1.729214   -0.225903
      6          1           0        4.600507   -0.139791   -0.833262
      7          7           0        1.688617   -1.071841    0.693104
      8          1           0        3.390320   -0.008253    1.345871
      9          1           0        1.419141   -1.016524    1.666519
     10          1           0        1.934576   -2.036227    0.521834
     11          8           0        3.037733    2.186499   -0.072807
     12          1           0        3.894880    2.053512    0.339317
     13          8           0        1.152675    1.203512   -0.527613
     14          1           0       -3.211651   -1.563242   -0.383582
     15          6           0       -3.687243   -0.607200   -0.574939
     16          8           0       -1.115960    0.176325    1.368833
     17          1           0       -1.794193   -0.135164   -2.111263
     18          1           0       -4.065679   -0.598314   -1.591651
     19          1           0       -4.531876   -0.492840    0.095408
     20          6           0       -2.207558    0.584305    1.038275
     21          1           0       -1.181562    1.265730   -1.582694
     22          7           0       -1.522226    0.364176   -1.276673
     23          6           0       -2.691348    0.538717   -0.399030
     24          1           0       -3.851648    1.386549    1.598278
     25          8           0       -3.025703    1.049496    1.952860
     26          1           0       -3.183748    1.480543   -0.625040
     27         29           0        0.046140   -0.562258   -0.384728
     28         17           0       -0.446344   -2.673756   -1.089826
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514537   0.000000
     3  C    2.492347   1.529006   0.000000
     4  H    2.757466   2.170501   1.085512   0.000000
     5  H    3.428181   2.143427   1.084661   1.766465   0.000000
     6  H    2.746108   2.170247   1.084193   1.762472   1.753419
     7  N    2.401872   1.470684   2.473423   2.719365   2.732940
     8  H    2.130699   1.086165   2.149517   3.057852   2.459901
     9  H    2.893454   2.054294   3.283317   3.686968   3.419823
    10  H    3.235337   2.056072   2.487117   2.646952   2.383696
    11  O    1.304017   2.438082   3.124533   3.522604   4.080964
    12  H    1.908032   2.483024   3.013515   3.652760   3.835115
    13  O    1.217830   2.386370   3.298819   3.206291   4.223587
    14  H    6.123190   6.254807   7.027133   6.577801   7.392235
    15  C    6.234943   6.613547   7.460200   7.005766   7.951583
    16  O    3.813126   4.078855   5.363702   5.370312   5.847230
    17  H    4.725567   5.282095   5.800571   5.141655   6.461516
    18  H    6.748879   7.203387   7.899213   7.317578   8.431287
    19  H    7.005220   7.381921   8.338272   7.958887   8.802106
    20  C    4.657838   5.139209   6.355389   6.234021   6.907503
    21  H    3.778613   4.723749   5.452798   4.973100   6.286905
    22  N    4.060044   4.713384   5.459729   4.963578   6.161819
    23  C    5.017887   5.636797   6.602840   6.235463   7.235207
    24  H    6.364264   6.970077   8.233097   8.116716   8.803149
    25  O    5.683794   6.182336   7.497273   7.463069   8.021704
    26  H    5.504555   6.336107   7.319115   6.950143   8.040089
    27  Cu   2.817000   2.930207   3.738988   3.425658   4.295502
    28  Cl   4.784077   4.387459   4.637712   4.069468   4.797310
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417252   0.000000
     8  H    2.496092   2.110241   0.000000
     9  H    4.139885   1.011540   2.237179   0.000000
    10  H    3.541178   1.009886   2.628860   1.617334   0.000000
    11  O    2.903821   3.608810   2.637025   3.988039   4.404766
    12  H    2.585232   3.841951   2.349172   4.161234   4.538950
    13  O    3.712873   2.637160   3.159964   3.132695   3.494083
    14  H    7.953504   5.041165   6.999644   5.093726   5.246632
    15  C    8.304938   5.542896   7.357999   5.591676   5.903379
    16  O    6.134096   3.143275   4.510117   2.817489   3.862455
    17  H    6.521157   4.568566   6.232741   5.037256   4.944791
    18  H    8.711382   6.209368   8.035492   6.393264   6.522076
    19  H    9.186267   6.275908   8.034904   6.177155   6.661748
    20  C    7.097655   4.247604   5.637550   4.013763   4.928608
    21  H    5.997454   4.345276   5.576884   4.746549   5.004226
    22  N    6.159419   4.031337   5.581178   4.384102   4.576685
    23  C    7.336217   4.792781   6.350633   4.856068   5.373779
    24  H    8.926423   6.128422   7.379382   5.793155   6.808415
    25  O    8.205849   5.320890   6.530897   4.909895   6.014473
    26  H    7.953832   5.656156   7.022775   5.716045   6.315079
    27  Cu   4.595859   2.029563   3.805974   2.509802   2.561373
    28  Cl   5.653097   3.209832   5.268540   3.718048   2.944939
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960329   0.000000
    13  O    2.174065   2.998960   0.000000
    14  H    7.294651   8.006639   5.169430   0.000000
    15  C    7.299466   8.087264   5.167758   1.084814   0.000000
    16  O    4.834490   5.449060   3.130227   3.238668   3.317176
    17  H    5.735236   6.569718   3.603335   2.652070   2.483293
    18  H    7.779495   8.609955   5.622274   1.766318   1.084894
    19  H    8.031572   8.806454   5.964888   1.765839   1.084366
    20  C    5.595946   6.315605   3.758535   2.764388   2.492311
    21  H    4.574935   5.484978   2.562367   3.682691   3.286621
    22  N    5.056024   5.900027   2.901838   2.714168   2.474531
    23  C    5.970258   6.798394   3.903204   2.165452   1.528357
    24  H    7.134145   7.876454   5.440236   3.610904   2.953801
    25  O    6.493178   7.176771   4.861616   3.509977   3.093872
    26  H    6.285711   7.166955   4.346354   3.053475   2.148183
    27  Cu   4.074628   4.709490   2.088726   3.408103   3.738495
    28  Cl   6.065904   6.575388   4.231565   3.062506   3.878039
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.559226   0.000000
    18  H    4.250338   2.375743   0.000000
    19  H    3.706464   3.534436   1.753463   0.000000
    20  C    1.211322   3.257007   3.430410   2.729780   0.000000
    21  H    3.146842   1.617778   3.434075   4.139228   2.895943
    22  N    2.683103   1.009874   2.737655   3.416882   2.424278
    23  C    2.395520   2.047131   2.145686   2.167054   1.517227
    24  H    3.000213   4.506598   3.763128   2.500686   1.913173
    25  O    2.179595   4.408756   4.044797   2.845608   1.312337
    26  H    3.154720   2.598120   2.456377   2.496145   2.126689
    27  Cu   2.229564   2.559327   4.285443   4.603649   2.901500
    28  Cl   3.823133   3.050325   4.202247   4.780455   4.271493
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011188   0.000000
    23  C    2.051600   1.472267   0.000000
    24  H    4.154821   3.838854   2.460560   0.000000
    25  O    3.993464   3.627670   2.429830   0.959957   0.000000
    26  H    2.229796   2.105126   1.086543   2.323375   2.618463
    27  Cu   2.506774   2.028206   2.950626   4.787788   4.183095
    28  Cl   4.037699   3.228230   3.979601   5.942060   5.456522
                   26         27         28
    26  H    0.000000
    27  Cu   3.829224   0.000000
    28  Cl   4.996760   2.279940   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.01D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.340842   -1.189422   -0.366099
      2          6           0       -2.818193   -0.190899    0.667781
      3          6           0       -3.778951    0.808635    0.023005
      4          1           0       -3.287903    1.369201   -0.766282
      5          1           0       -4.129886    1.500524    0.781044
      6          1           0       -4.643810    0.306104   -0.395272
      7          7           0       -1.625838    0.487904    1.197338
      8          1           0       -3.332480   -0.724793    1.461646
      9          1           0       -1.310513    0.034507    2.044813
     10          1           0       -1.842815    1.441235    1.450222
     11          8           0       -3.135559   -2.150061   -0.748271
     12          1           0       -3.965365   -2.185175   -0.266170
     13          8           0       -1.239155   -1.094700   -0.876416
     14          1           0        3.229938    1.305760    0.117569
     15          6           0        3.658344    0.505324   -0.476226
     16          8           0        1.158931   -0.968427    1.131459
     17          1           0        1.674360    0.732247   -1.952391
     18          1           0        3.985024    0.908442   -1.428996
     19          1           0        4.530318    0.113899    0.035923
     20          6           0        2.216229   -1.220973    0.597003
     21          1           0        1.035492   -0.753089   -2.005579
     22          7           0        1.425348   -0.061283   -1.379547
     23          6           0        2.629188   -0.597310   -0.723031
     24          1           0        3.854166   -2.206213    0.678829
     25          8           0        3.060468   -2.032087    1.189948
     26          1           0        3.073186   -1.370822   -1.343610
     27         29           0       -0.059891    0.440953   -0.092908
     28         17           0        0.477555    2.648485    0.097041
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7639260      0.3678754      0.2925763
 Leave Link  202 at Thu Jul  1 22:23:26 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.9243589875 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2179
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    290.323 Ang**2
 GePol: Cavity volume                                =    303.638 Ang**3
 Leave Link  301 at Thu Jul  1 22:23:26 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.84D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.32D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 22:23:27 2021, MaxMem=  4294967296 cpu:        17.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 22:23:28 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001998   -0.000438    0.000881 Ang=   0.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05137590741    
 Leave Link  401 at Thu Jul  1 22:23:56 2021, MaxMem=  4294967296 cpu:       375.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14244123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2171.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.03D-15 for   1616    182.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.66D-15 for   2164.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.91D-09 for   1739   1705.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    158.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.54D-15 for   1946     65.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   1060.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.24D-16 for   2172     72.
 E= -2747.58956038132    
 DIIS: error= 2.82D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58956038132     IErMin= 1 ErrMin= 2.82D-03
 ErrMax= 2.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-03 BMatP= 6.64D-03
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.473 Goal=   None    Shift=    0.000
 GapD=    0.473 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.25D-03 MaxDP=1.33D-01              OVMax= 3.94D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.23D-03    CP:  1.00D+00
 E= -2747.58998429816     Delta-E=       -0.000423916843 Rises=F Damp=F
 DIIS: error= 8.15D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58998429816     IErMin= 2 ErrMin= 8.15D-05
 ErrMax= 8.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 6.64D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-01 0.102D+01
 Coeff:     -0.165D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.03D-02 DE=-4.24D-04 OVMax= 9.08D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.02D-05    CP:  1.00D+00  1.07D+00
 E= -2747.58999832159     Delta-E=       -0.000014023427 Rises=F Damp=F
 DIIS: error= 5.45D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58999832159     IErMin= 3 ErrMin= 5.45D-05
 ErrMax= 5.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 3.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.958D-02 0.372D+00 0.638D+00
 Coeff:     -0.958D-02 0.372D+00 0.638D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.26D-05 MaxDP=1.02D-02 DE=-1.40D-05 OVMax= 6.81D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.42D-05    CP:  1.00D+00  1.08D+00  5.79D-01
 E= -2747.59000117309     Delta-E=       -0.000002851500 Rises=F Damp=F
 DIIS: error= 3.18D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59000117309     IErMin= 4 ErrMin= 3.18D-05
 ErrMax= 3.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-06 BMatP= 1.58D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.120D+00 0.329D+00 0.790D+00
 Coeff:      0.300D-04-0.120D+00 0.329D+00 0.790D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=3.79D-03 DE=-2.85D-06 OVMax= 3.75D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.00D+00  1.09D+00  8.37D-01  8.72D-01
 E= -2747.59000277758     Delta-E=       -0.000001604491 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59000277758     IErMin= 5 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 4.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-03-0.495D-01 0.860D-01 0.256D+00 0.707D+00
 Coeff:      0.275D-03-0.495D-01 0.860D-01 0.256D+00 0.707D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.30D-03 DE=-1.60D-06 OVMax= 2.48D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.52D-06    CP:  1.00D+00  1.09D+00  8.43D-01  9.53D-01  1.17D+00
 E= -2747.59000325879     Delta-E=       -0.000000481209 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59000325879     IErMin= 6 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 4.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.823D-04 0.425D-01-0.139D+00-0.307D+00 0.275D+00 0.113D+01
 Coeff:      0.823D-04 0.425D-01-0.139D+00-0.307D+00 0.275D+00 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=2.86D-03 DE=-4.81D-07 OVMax= 4.83D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.76D-06    CP:  1.00D+00  1.10D+00  9.66D-01  8.60D-01  2.13D+00
                    CP:  1.81D+00
 E= -2747.59000406644     Delta-E=       -0.000000807654 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59000406644     IErMin= 7 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 3.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-03 0.101D+00-0.223D+00-0.573D+00-0.795D+00 0.792D+00
 Coeff-Com:  0.170D+01
 Coeff:     -0.335D-03 0.101D+00-0.223D+00-0.573D+00-0.795D+00 0.792D+00
 Coeff:      0.170D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.91D-05 MaxDP=5.62D-03 DE=-8.08D-07 OVMax= 1.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  1.00D+00  1.11D+00  1.09D+00  9.41D-01  3.00D+00
                    CP:  3.00D+00  2.28D+00
 E= -2747.59000543975     Delta-E=       -0.000001373304 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59000543975     IErMin= 8 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-03 0.238D-01-0.181D-01-0.758D-01-0.648D+00-0.435D+00
 Coeff-Com:  0.897D+00 0.126D+01
 Coeff:     -0.254D-03 0.238D-01-0.181D-01-0.758D-01-0.648D+00-0.435D+00
 Coeff:      0.897D+00 0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.04D-05 MaxDP=5.69D-03 DE=-1.37D-06 OVMax= 1.11D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.64D-06    CP:  1.00D+00  1.13D+00  1.26D+00  9.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.73D+00
 E= -2747.59000610409     Delta-E=       -0.000000664346 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59000610409     IErMin= 9 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-04-0.254D-01 0.678D-01 0.167D+00 0.351D-01-0.437D+00
 Coeff-Com: -0.243D+00 0.458D+00 0.977D+00
 Coeff:      0.210D-04-0.254D-01 0.678D-01 0.167D+00 0.351D-01-0.437D+00
 Coeff:     -0.243D+00 0.458D+00 0.977D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=2.34D-03 DE=-6.64D-07 OVMax= 4.56D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.09D-06    CP:  1.00D+00  1.14D+00  1.31D+00  9.70D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2747.59000618798     Delta-E=       -0.000000083890 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59000618798     IErMin=10 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-04-0.126D-01 0.266D-01 0.703D-01 0.110D+00-0.100D+00
 Coeff-Com: -0.210D+00-0.252D-01 0.347D+00 0.794D+00
 Coeff:      0.451D-04-0.126D-01 0.266D-01 0.703D-01 0.110D+00-0.100D+00
 Coeff:     -0.210D+00-0.252D-01 0.347D+00 0.794D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=4.52D-04 DE=-8.39D-08 OVMax= 9.55D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.42D-07    CP:  1.00D+00  1.14D+00  1.32D+00  9.75D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.59D+00  1.32D+00
 E= -2747.59000619442     Delta-E=       -0.000000006433 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59000619442     IErMin=11 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 4.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-05 0.620D-02-0.162D-01-0.402D-01-0.974D-02 0.892D-01
 Coeff-Com:  0.722D-01-0.992D-01-0.228D+00-0.438D-01 0.127D+01
 Coeff:     -0.681D-05 0.620D-02-0.162D-01-0.402D-01-0.974D-02 0.892D-01
 Coeff:      0.722D-01-0.992D-01-0.228D+00-0.438D-01 0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.44D-04 DE=-6.43D-09 OVMax= 5.04D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  1.00D+00  1.14D+00  1.32D+00  9.86D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00  1.46D+00
                    CP:  1.72D+00
 E= -2747.59000619809     Delta-E=       -0.000000003673 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59000619809     IErMin=12 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04 0.361D-02-0.725D-02-0.195D-01-0.335D-01 0.206D-01
 Coeff-Com:  0.656D-01 0.166D-01-0.904D-01-0.268D+00-0.141D+00 0.145D+01
 Coeff:     -0.142D-04 0.361D-02-0.725D-02-0.195D-01-0.335D-01 0.206D-01
 Coeff:      0.656D-01 0.166D-01-0.904D-01-0.268D+00-0.141D+00 0.145D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.11D-07 MaxDP=1.37D-04 DE=-3.67D-09 OVMax= 4.84D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  1.00D+00  1.14D+00  1.31D+00  9.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.58D+00  1.49D+00
                    CP:  2.17D+00  1.83D+00
 E= -2747.59000620123     Delta-E=       -0.000000003145 Rises=F Damp=F
 DIIS: error= 8.57D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59000620123     IErMin=13 ErrMin= 8.57D-07
 ErrMax= 8.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-05-0.638D-02 0.177D-01 0.430D-01-0.257D-03-0.102D+00
 Coeff-Com: -0.714D-01 0.134D+00 0.259D+00-0.520D-01-0.171D+01 0.649D+00
 Coeff-Com:  0.184D+01
 Coeff:      0.287D-05-0.638D-02 0.177D-01 0.430D-01-0.257D-03-0.102D+00
 Coeff:     -0.714D-01 0.134D+00 0.259D+00-0.520D-01-0.171D+01 0.649D+00
 Coeff:      0.184D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.65D-04 DE=-3.15D-09 OVMax= 9.64D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.30D-07    CP:  1.00D+00  1.14D+00  1.31D+00  1.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.55D+00  1.53D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00
 E= -2747.59000620518     Delta-E=       -0.000000003950 Rises=F Damp=F
 DIIS: error= 4.16D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59000620518     IErMin=14 ErrMin= 4.16D-07
 ErrMax= 4.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 6.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-05-0.315D-02 0.749D-02 0.189D-01 0.149D-01-0.286D-01
 Coeff-Com: -0.499D-01 0.224D-01 0.975D-01 0.111D+00-0.325D+00-0.508D+00
 Coeff-Com:  0.382D+00 0.126D+01
 Coeff:      0.756D-05-0.315D-02 0.749D-02 0.189D-01 0.149D-01-0.286D-01
 Coeff:     -0.499D-01 0.224D-01 0.975D-01 0.111D+00-0.325D+00-0.508D+00
 Coeff:      0.382D+00 0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.58D-04 DE=-3.95D-09 OVMax= 5.65D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.04D-07    CP:  1.00D+00  1.14D+00  1.31D+00  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.51D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00
 E= -2747.59000620606     Delta-E=       -0.000000000881 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59000620606     IErMin=15 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.644D-06 0.891D-03-0.271D-02-0.637D-02 0.244D-02 0.188D-01
 Coeff-Com:  0.669D-02-0.263D-01-0.407D-01 0.302D-01 0.324D+00-0.228D+00
 Coeff-Com: -0.353D+00 0.235D+00 0.104D+01
 Coeff:      0.644D-06 0.891D-03-0.271D-02-0.637D-02 0.244D-02 0.188D-01
 Coeff:      0.669D-02-0.263D-01-0.407D-01 0.302D-01 0.324D+00-0.228D+00
 Coeff:     -0.353D+00 0.235D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=4.95D-05 DE=-8.81D-10 OVMax= 1.40D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00  1.14D+00  1.31D+00  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.50D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.33D+00
 E= -2747.59000620610     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59000620610     IErMin=16 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 2.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05 0.801D-03-0.209D-02-0.504D-02-0.231D-02 0.107D-01
 Coeff-Com:  0.104D-01-0.109D-01-0.288D-01-0.115D-01 0.150D+00 0.253D-01
 Coeff-Com: -0.169D+00-0.155D+00 0.298D+00 0.890D+00
 Coeff:     -0.112D-05 0.801D-03-0.209D-02-0.504D-02-0.231D-02 0.107D-01
 Coeff:      0.104D-01-0.109D-01-0.288D-01-0.115D-01 0.150D+00 0.253D-01
 Coeff:     -0.169D+00-0.155D+00 0.298D+00 0.890D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.34D-05 DE=-3.55D-11 OVMax= 3.17D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  1.14D+00  1.31D+00  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.50D+00  1.50D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  2.60D+00  1.41D+00
                    CP:  1.25D+00
 E= -2747.59000620611     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.31D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59000620611     IErMin=17 ErrMin= 2.31D-08
 ErrMax= 2.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 5.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-06-0.305D-04 0.125D-03 0.313D-03-0.773D-03-0.946D-03
 Coeff-Com:  0.221D-05 0.245D-02 0.194D-02-0.538D-02-0.264D-01 0.330D-01
 Coeff-Com:  0.300D-01-0.486D-01-0.118D+00 0.963D-01 0.104D+01
 Coeff:     -0.202D-06-0.305D-04 0.125D-03 0.313D-03-0.773D-03-0.946D-03
 Coeff:      0.221D-05 0.245D-02 0.194D-02-0.538D-02-0.264D-01 0.330D-01
 Coeff:      0.300D-01-0.486D-01-0.118D+00 0.963D-01 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=4.49D-06 DE=-5.46D-12 OVMax= 1.07D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.14D+00  1.31D+00  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.49D+00  1.50D+00
                    CP:  2.98D+00  3.00D+00  3.00D+00  2.62D+00  1.41D+00
                    CP:  1.21D+00  1.39D+00
 E= -2747.59000620623     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 1.93D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59000620623     IErMin=18 ErrMin= 1.93D-08
 ErrMax= 1.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-06-0.214D-03 0.578D-03 0.140D-02 0.214D-03-0.312D-02
 Coeff-Com: -0.257D-02 0.386D-02 0.808D-02 0.356D-03-0.499D-01 0.964D-02
 Coeff-Com:  0.564D-01 0.143D-01-0.130D+00-0.173D+00 0.493D+00 0.770D+00
 Coeff:      0.191D-06-0.214D-03 0.578D-03 0.140D-02 0.214D-03-0.312D-02
 Coeff:     -0.257D-02 0.386D-02 0.808D-02 0.356D-03-0.499D-01 0.964D-02
 Coeff:      0.564D-01 0.143D-01-0.130D+00-0.173D+00 0.493D+00 0.770D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.03D-08 MaxDP=2.33D-06 DE=-1.28D-10 OVMax= 6.91D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.77D-09    CP:  1.00D+00  1.14D+00  1.31D+00  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.49D+00  1.50D+00
                    CP:  2.98D+00  3.00D+00  3.00D+00  2.61D+00  1.40D+00
                    CP:  1.20D+00  1.49D+00  1.34D+00
 E= -2747.59000620618     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 1.77D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59000620623     IErMin=19 ErrMin= 1.77D-08
 ErrMax= 1.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 6.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-06-0.426D-04 0.987D-04 0.222D-03 0.389D-03-0.472D-03
 Coeff-Com: -0.569D-03-0.635D-04 0.123D-02 0.238D-02-0.205D-02-0.116D-01
 Coeff-Com:  0.252D-02 0.239D-01 0.192D-01-0.873D-01-0.328D+00 0.192D+00
 Coeff-Com:  0.119D+01
 Coeff:      0.137D-06-0.426D-04 0.987D-04 0.222D-03 0.389D-03-0.472D-03
 Coeff:     -0.569D-03-0.635D-04 0.123D-02 0.238D-02-0.205D-02-0.116D-01
 Coeff:      0.252D-02 0.239D-01 0.192D-01-0.873D-01-0.328D+00 0.192D+00
 Coeff:      0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=3.59D-06 DE= 5.64D-11 OVMax= 8.41D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.19D-09    CP:  1.00D+00  1.14D+00  1.31D+00  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.49D+00  1.50D+00
                    CP:  2.98D+00  3.00D+00  3.00D+00  2.60D+00  1.40D+00
                    CP:  1.19D+00  1.49D+00  1.69D+00  2.21D+00
 E= -2747.59000620618     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59000620623     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 3.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-06 0.162D-03-0.436D-03-0.105D-02-0.165D-03 0.236D-02
 Coeff-Com:  0.194D-02-0.290D-02-0.618D-02-0.179D-03 0.381D-01-0.758D-02
 Coeff-Com: -0.418D-01-0.136D-01 0.101D+00 0.135D+00-0.391D+00-0.609D+00
 Coeff-Com: -0.106D-01 0.181D+01
 Coeff:     -0.135D-06 0.162D-03-0.436D-03-0.105D-02-0.165D-03 0.236D-02
 Coeff:      0.194D-02-0.290D-02-0.618D-02-0.179D-03 0.381D-01-0.758D-02
 Coeff:     -0.418D-01-0.136D-01 0.101D+00 0.135D+00-0.391D+00-0.609D+00
 Coeff:     -0.106D-01 0.181D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=4.14D-06 DE=-9.09D-13 OVMax= 1.34D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59000620603     Delta-E=        0.000000000145 Rises=F Damp=F
 DIIS: error= 9.69D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59000620623     IErMin=20 ErrMin= 9.69D-09
 ErrMax= 9.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 2.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-04-0.184D-03-0.434D-03-0.270D-03 0.967D-03 0.921D-03
 Coeff-Com: -0.848D-03-0.262D-02-0.136D-02 0.129D-01 0.353D-02-0.135D-01
 Coeff-Com: -0.180D-01 0.199D-01 0.917D-01 0.775D-01-0.296D+00-0.734D+00
 Coeff-Com:  0.548D+00 0.131D+01
 Coeff:      0.704D-04-0.184D-03-0.434D-03-0.270D-03 0.967D-03 0.921D-03
 Coeff:     -0.848D-03-0.262D-02-0.136D-02 0.129D-01 0.353D-02-0.135D-01
 Coeff:     -0.180D-01 0.199D-01 0.917D-01 0.775D-01-0.296D+00-0.734D+00
 Coeff:      0.548D+00 0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=3.47D-06 DE= 1.45D-10 OVMax= 1.16D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.00D+00
 E= -2747.59000620609     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 5.33D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59000620623     IErMin=20 ErrMin= 5.33D-09
 ErrMax= 5.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04 0.295D-04-0.212D-03-0.189D-03 0.899D-04 0.562D-03
 Coeff-Com:  0.453D-03-0.118D-02-0.667D-02 0.554D-02 0.848D-02-0.449D-02
 Coeff-Com: -0.332D-01-0.152D-01 0.214D+00 0.186D+00-0.271D+00-0.775D+00
 Coeff-Com:  0.457D+00 0.124D+01
 Coeff:      0.149D-04 0.295D-04-0.212D-03-0.189D-03 0.899D-04 0.562D-03
 Coeff:      0.453D-03-0.118D-02-0.667D-02 0.554D-02 0.848D-02-0.449D-02
 Coeff:     -0.332D-01-0.152D-01 0.214D+00 0.186D+00-0.271D+00-0.775D+00
 Coeff:      0.457D+00 0.124D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.20D-08 MaxDP=3.92D-06 DE=-5.82D-11 OVMax= 8.98D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.41D-09    CP:  1.00D+00  1.94D+00
 E= -2747.59000620608     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.86D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.59000620623     IErMin=20 ErrMin= 1.86D-09
 ErrMax= 1.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-15 BMatP= 4.57D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.90D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.90D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.39D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.49D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.56D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.116D-07 0.147D-03 0.141D-03-0.107D-02-0.380D-03 0.316D-02
 Coeff-Com:  0.292D-02-0.141D-01-0.543D-01 0.484D-01 0.224D+00-0.753D-01
 Coeff-Com: -0.387D+00-0.636D-01 0.132D+01
 Coeff:     -0.116D-07 0.147D-03 0.141D-03-0.107D-02-0.380D-03 0.316D-02
 Coeff:      0.292D-02-0.141D-01-0.543D-01 0.484D-01 0.224D+00-0.753D-01
 Coeff:     -0.387D+00-0.636D-01 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=2.04D-06 DE= 1.27D-11 OVMax= 2.96D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.59D-09    CP:  1.00D+00  2.25D+00  1.58D+00
 E= -2747.59000620606     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 7.94D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.59000620623     IErMin=16 ErrMin= 7.94D-10
 ErrMax= 7.94D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-15 BMatP= 9.53D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.69D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.139D-04-0.146D-04-0.459D-03-0.157D-03 0.126D-02 0.302D-02
 Coeff-Com: -0.124D-02-0.304D-01-0.140D-01 0.751D-01 0.994D-01-0.153D+00
 Coeff-Com: -0.235D+00 0.298D+00 0.957D+00
 Coeff:      0.139D-04-0.146D-04-0.459D-03-0.157D-03 0.126D-02 0.302D-02
 Coeff:     -0.124D-02-0.304D-01-0.140D-01 0.751D-01 0.994D-01-0.153D+00
 Coeff:     -0.235D+00 0.298D+00 0.957D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.09D-09 MaxDP=3.66D-07 DE= 1.73D-11 OVMax= 8.94D-08

 Error on total polarization charges =  0.01360
 SCF Done:  E(UBHandHLYP) =  -2747.59000621     A.U. after   24 cycles
            NFock= 24  Conv=0.31D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739163314456D+03 PE=-9.667169769107D+03 EE= 2.600492089457D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 22:29:06 2021, MaxMem=  4294967296 cpu:      4375.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21416894D+03


 **** Warning!!: The largest beta MO coefficient is  0.21127972D+03

 Leave Link  801 at Thu Jul  1 22:29:41 2021, MaxMem=  4294967296 cpu:       251.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 22:29:47 2021, MaxMem=  4294967296 cpu:        80.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 22:29:47 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 22:35:17 2021, MaxMem=  4294967296 cpu:      4535.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.75D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.68D+00 7.00D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-03 7.19D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.12D-05 5.25D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.66D-07 4.05D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-09 4.17D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-11 3.60D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-13 2.63D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.34D-15 4.31D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.97D-15 4.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 22:57:56 2021, MaxMem=  4294967296 cpu:     19294.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul  1 22:58:12 2021, MaxMem=  4294967296 cpu:       234.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 22:58:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 23:02:13 2021, MaxMem=  4294967296 cpu:      3410.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.24670261D+00-2.88170596D+00-5.72719918D-01
 Polarizability= 1.74890144D+02 1.62555165D+00 1.56128118D+02
                -7.97588801D+00 1.41582376D+00 1.34263479D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000162   -0.000010869    0.000012356
      2        6          -0.000005265   -0.000006537    0.000001955
      3        6           0.000000395   -0.000004707    0.000010160
      4        1           0.000006648   -0.000008030    0.000013326
      5        1          -0.000002098   -0.000007995    0.000019098
      6        1           0.000002584   -0.000011872    0.000013456
      7        7          -0.000007509    0.000002593    0.000023718
      8        1          -0.000002915   -0.000004115    0.000010668
      9        1          -0.000010402    0.000007482    0.000006865
     10        1          -0.000004302   -0.000000895    0.000009164
     11        8           0.000003879   -0.000008580    0.000001034
     12        1           0.000001052    0.000006046   -0.000002074
     13        8          -0.000025599   -0.000021860   -0.000012050
     14        1          -0.000009574    0.000028990    0.000019270
     15        6           0.000004328   -0.000003034   -0.000002921
     16        8          -0.000025335   -0.000001881    0.000009749
     17        1           0.000019978   -0.000004533   -0.000022902
     18        1           0.000000539    0.000001994    0.000003934
     19        1          -0.000007803    0.000028640    0.000010395
     20        6          -0.000000619   -0.000015626   -0.000035666
     21        1           0.000004741   -0.000022508    0.000005382
     22        7           0.000024152    0.000025126   -0.000025223
     23        6           0.000006416   -0.000006861   -0.000005482
     24        1           0.000023121   -0.000004494   -0.000036623
     25        8          -0.000017574    0.000010216    0.000000264
     26        1           0.000012081    0.000016942   -0.000017627
     27       29           0.000045806    0.000023479   -0.000015489
     28       17          -0.000036559   -0.000007113    0.000005263
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045806 RMS     0.000015214
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 23:02:13 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000144070 RMS     0.000031867
 Search for a local minimum.
 Step number   6 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31867D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.94D-05 DEPred=-2.74D-05 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 9.27D-02 DXNew= 4.2426D-01 2.7809D-01
 Trust test= 1.07D+00 RLast= 9.27D-02 DXMaxT set to 2.78D-01
 ITU=  1  1  0  0 -1  0
     Eigenvalues ---    0.00091   0.00189   0.00252   0.00270   0.00286
     Eigenvalues ---    0.00551   0.00840   0.01256   0.01302   0.02136
     Eigenvalues ---    0.02579   0.03312   0.03774   0.03901   0.04374
     Eigenvalues ---    0.04541   0.04618   0.04775   0.04794   0.04917
     Eigenvalues ---    0.04946   0.05107   0.05272   0.05613   0.05684
     Eigenvalues ---    0.05798   0.05819   0.07383   0.07992   0.08625
     Eigenvalues ---    0.09190   0.09822   0.10367   0.10852   0.13105
     Eigenvalues ---    0.13325   0.13357   0.14248   0.14748   0.14929
     Eigenvalues ---    0.16111   0.16337   0.16578   0.17147   0.17775
     Eigenvalues ---    0.18094   0.20048   0.20778   0.24669   0.24859
     Eigenvalues ---    0.25389   0.25719   0.30057   0.30934   0.32984
     Eigenvalues ---    0.34376   0.35880   0.36194   0.36311   0.36342
     Eigenvalues ---    0.36447   0.36461   0.36933   0.37044   0.37075
     Eigenvalues ---    0.41200   0.47253   0.47390   0.47827   0.47849
     Eigenvalues ---    0.48799   0.53004   0.55510   0.55591   0.72674
     Eigenvalues ---    0.87395   0.90359   1.19398
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-3.38928702D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.1451112508D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.82800    0.10811    0.06388
 Iteration  1 RMS(Cart)=  0.00722865 RMS(Int)=  0.00002163
 Iteration  2 RMS(Cart)=  0.00002872 RMS(Int)=  0.00000019
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000019
 ITry= 1 IFail=0 DXMaxC= 3.42D-02 DCOld= 1.00D+10 DXMaxT= 2.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86206   0.00000   0.00000  -0.00007  -0.00008   2.86198
    R2        2.46423   0.00001  -0.00005  -0.00014  -0.00019   2.46404
    R3        2.30137   0.00003   0.00002   0.00014   0.00016   2.30152
    R4        2.88940   0.00000  -0.00001   0.00005   0.00004   2.88945
    R5        2.77919  -0.00003   0.00005  -0.00005   0.00000   2.77919
    R6        2.05255   0.00000   0.00006  -0.00008  -0.00002   2.05253
    R7        2.05132   0.00000  -0.00001   0.00003   0.00002   2.05134
    R8        2.04971   0.00000  -0.00002   0.00002   0.00000   2.04971
    R9        2.04883   0.00000   0.00001   0.00000   0.00001   2.04883
   R10        1.91153   0.00000   0.00000   0.00001   0.00001   1.91154
   R11        1.90841   0.00000   0.00000   0.00000   0.00000   1.90841
   R12        3.83532  -0.00002   0.00007   0.00062   0.00070   3.83602
   R13        1.81476  -0.00001  -0.00002   0.00001  -0.00001   1.81475
   R14        2.05000  -0.00002  -0.00003  -0.00005  -0.00008   2.04992
   R15        2.05015  -0.00001  -0.00001  -0.00001  -0.00002   2.05013
   R16        2.04915   0.00002   0.00000   0.00004   0.00005   2.04920
   R17        2.88818  -0.00002   0.00002  -0.00003  -0.00001   2.88816
   R18        2.28907  -0.00001  -0.00002  -0.00019  -0.00021   2.28885
   R19        1.90839   0.00001   0.00000   0.00000   0.00001   1.90839
   R20        2.86714  -0.00003  -0.00005   0.00014   0.00008   2.86723
   R21        2.47996  -0.00002   0.00002   0.00026   0.00028   2.48024
   R22        1.91087  -0.00002  -0.00003  -0.00004  -0.00007   1.91080
   R23        2.78218   0.00003  -0.00011   0.00021   0.00010   2.78228
   R24        3.83275  -0.00003  -0.00029   0.00077   0.00048   3.83323
   R25        2.05327   0.00001   0.00003   0.00000   0.00003   2.05330
   R26        1.81406  -0.00002   0.00001  -0.00007  -0.00006   1.81399
   R27        4.30846   0.00001   0.00006  -0.00033  -0.00027   4.30819
    A1        2.08710   0.00004   0.00003   0.00040   0.00043   2.08753
    A2        2.11752  -0.00004   0.00002  -0.00026  -0.00024   2.11728
    A3        2.07808   0.00000  -0.00005  -0.00014  -0.00020   2.07789
    A4        1.91896   0.00002  -0.00015   0.00010  -0.00005   1.91891
    A5        1.86980  -0.00008  -0.00003  -0.00025  -0.00028   1.86952
    A6        1.90085   0.00003  -0.00005   0.00025   0.00021   1.90106
    A7        1.93859   0.00006   0.00004   0.00000   0.00005   1.93863
    A8        1.90924  -0.00003   0.00005   0.00001   0.00006   1.90930
    A9        1.92578   0.00001   0.00013  -0.00012   0.00001   1.92579
   A10        1.93902   0.00000   0.00000  -0.00007  -0.00007   1.93895
   A11        1.90243   0.00000   0.00005  -0.00013  -0.00008   1.90234
   A12        1.94006   0.00000  -0.00004   0.00016   0.00011   1.94017
   A13        1.90192   0.00000  -0.00001   0.00007   0.00006   1.90199
   A14        1.89620   0.00000  -0.00005   0.00011   0.00005   1.89625
   A15        1.88304   0.00000   0.00006  -0.00013  -0.00008   1.88297
   A16        1.92573   0.00001  -0.00002   0.00003   0.00001   1.92574
   A17        1.93016   0.00006   0.00002   0.00018   0.00020   1.93036
   A18        1.96705  -0.00014  -0.00044   0.00039  -0.00005   1.96700
   A19        1.85491  -0.00001   0.00004  -0.00025  -0.00020   1.85470
   A20        1.85639   0.00004   0.00009  -0.00067  -0.00058   1.85581
   A21        1.92496   0.00006   0.00034   0.00025   0.00058   1.92554
   A22        1.98932   0.00002  -0.00001   0.00007   0.00007   1.98939
   A23        1.90229   0.00001  -0.00001   0.00013   0.00012   1.90241
   A24        1.90221   0.00001   0.00014  -0.00012   0.00002   1.90224
   A25        1.93349  -0.00001   0.00005  -0.00016  -0.00012   1.93337
   A26        1.88260   0.00001  -0.00003  -0.00006  -0.00010   1.88250
   A27        1.90606   0.00002   0.00002   0.00014   0.00016   1.90622
   A28        1.93620  -0.00003  -0.00017   0.00009  -0.00008   1.93612
   A29        2.13618   0.00004   0.00009   0.00045   0.00054   2.13672
   A30        2.08405   0.00000   0.00012  -0.00015  -0.00003   2.08402
   A31        2.06243  -0.00004  -0.00022  -0.00029  -0.00051   2.06192
   A32        1.85612  -0.00001   0.00006  -0.00004   0.00001   1.85614
   A33        1.91496   0.00004  -0.00010   0.00019   0.00009   1.91505
   A34        1.92392   0.00001  -0.00007   0.00004  -0.00003   1.92389
   A35        1.92009  -0.00001   0.00012  -0.00029  -0.00017   1.91992
   A36        1.85441  -0.00001  -0.00001  -0.00065  -0.00066   1.85375
   A37        1.98893  -0.00003   0.00001   0.00068   0.00069   1.98962
   A38        1.91701  -0.00009  -0.00030   0.00006  -0.00023   1.91678
   A39        1.93900   0.00010  -0.00007   0.00044   0.00037   1.93937
   A40        1.90781   0.00000  -0.00010   0.00005  -0.00004   1.90777
   A41        1.89132   0.00001   0.00020   0.00036   0.00056   1.89189
   A42        1.89179   0.00003   0.00019  -0.00052  -0.00033   1.89146
   A43        1.91626  -0.00004   0.00008  -0.00042  -0.00034   1.91592
   A44        1.98606  -0.00006  -0.00019  -0.00004  -0.00023   1.98583
   A45        1.67752   0.00011   0.00069  -0.00051   0.00018   1.67770
   A46        1.69108  -0.00001  -0.00040   0.00036  -0.00005   1.69103
   A47        3.36859   0.00010   0.00029  -0.00015   0.00013   3.36873
   A48        3.11627  -0.00002   0.00081  -0.00087  -0.00006   3.11621
    D1       -1.33198   0.00001   0.00072  -0.00137  -0.00066  -1.33263
    D2        2.84274  -0.00002   0.00077  -0.00128  -0.00052   2.84222
    D3        0.75977   0.00001   0.00066  -0.00114  -0.00048   0.75929
    D4        1.77585   0.00001   0.00057  -0.00136  -0.00079   1.77506
    D5       -0.33261  -0.00002   0.00062  -0.00127  -0.00065  -0.33327
    D6       -2.41558   0.00001   0.00051  -0.00113  -0.00062  -2.41620
    D7       -0.08731   0.00000   0.00035  -0.00092  -0.00057  -0.08788
    D8        3.08728   0.00000   0.00049  -0.00093  -0.00044   3.08684
    D9       -1.06973   0.00003  -0.00016   0.00049   0.00034  -1.06939
   D10        3.11744   0.00003  -0.00018   0.00054   0.00036   3.11780
   D11        1.04411   0.00003  -0.00025   0.00069   0.00043   1.04454
   D12        0.99680  -0.00003  -0.00026   0.00025  -0.00001   0.99679
   D13       -1.09921  -0.00003  -0.00028   0.00029   0.00001  -1.09920
   D14        3.11064  -0.00003  -0.00036   0.00044   0.00009   3.11073
   D15        3.12681   0.00000  -0.00004   0.00011   0.00007   3.12689
   D16        1.03080   0.00000  -0.00006   0.00016   0.00009   1.03089
   D17       -1.04253   0.00000  -0.00014   0.00031   0.00017  -1.04236
   D18       -1.65548   0.00002   0.00035  -0.00165  -0.00130  -1.65678
   D19        2.58052  -0.00001   0.00029  -0.00147  -0.00118   2.57934
   D20        0.41683  -0.00002   0.00016  -0.00222  -0.00206   0.41478
   D21        2.53173   0.00002   0.00052  -0.00162  -0.00110   2.53064
   D22        0.48455  -0.00001   0.00047  -0.00145  -0.00098   0.48357
   D23       -1.67914  -0.00002   0.00034  -0.00219  -0.00185  -1.68100
   D24        0.41138   0.00001   0.00035  -0.00156  -0.00121   0.41016
   D25       -1.63581  -0.00002   0.00029  -0.00139  -0.00109  -1.63690
   D26        2.48369  -0.00003   0.00016  -0.00213  -0.00197   2.48172
   D27        2.32327   0.00005  -0.00059   0.01575   0.01516   2.33843
   D28       -1.84757   0.00001  -0.00081   0.01557   0.01476  -1.83281
   D29        0.15671   0.00004  -0.00055   0.01504   0.01450   0.17120
   D30       -1.09759   0.00001   0.00054   0.00011   0.00066  -1.09693
   D31        0.99471   0.00002   0.00056   0.00088   0.00144   0.99615
   D32        3.11209   0.00002   0.00055   0.00068   0.00123   3.11332
   D33        3.09023  -0.00001   0.00051  -0.00003   0.00048   3.09071
   D34       -1.10066   0.00000   0.00053   0.00074   0.00127  -1.09940
   D35        1.01672   0.00001   0.00052   0.00054   0.00105   1.01777
   D36        1.01749  -0.00001   0.00064  -0.00009   0.00055   1.01805
   D37        3.10979   0.00000   0.00066   0.00068   0.00134   3.11113
   D38       -1.05601   0.00001   0.00065   0.00048   0.00112  -1.05489
   D39        1.80495   0.00003  -0.00006   0.00166   0.00160   1.80655
   D40       -0.31614  -0.00004   0.00008   0.00085   0.00093  -0.31521
   D41       -2.39489  -0.00001  -0.00023   0.00144   0.00121  -2.39368
   D42       -1.30174   0.00004   0.00032   0.00131   0.00163  -1.30011
   D43        2.86035  -0.00002   0.00046   0.00051   0.00097   2.86132
   D44        0.78160   0.00001   0.00014   0.00110   0.00124   0.78284
   D45        3.09705   0.00001   0.00110  -0.00138  -0.00028   3.09677
   D46       -0.07837   0.00000   0.00074  -0.00104  -0.00030  -0.07867
   D47        0.51860   0.00002   0.00003  -0.00222  -0.00220   0.51641
   D48        2.62611  -0.00003  -0.00025  -0.00164  -0.00189   2.62422
   D49       -1.59382  -0.00001   0.00014  -0.00230  -0.00216  -1.59598
   D50        2.55479   0.00003   0.00011  -0.00233  -0.00223   2.55256
   D51       -1.62089  -0.00002  -0.00017  -0.00175  -0.00192  -1.62281
   D52        0.44236   0.00000   0.00022  -0.00241  -0.00219   0.44018
   D53       -1.64812   0.00000   0.00019  -0.00292  -0.00273  -1.65085
   D54        0.45939  -0.00005  -0.00009  -0.00234  -0.00243   0.45696
   D55        2.52264  -0.00003   0.00030  -0.00300  -0.00269   2.51995
   D56       -0.50955  -0.00001   0.00006  -0.00759  -0.00754  -0.51709
   D57       -2.51368   0.00000   0.00003  -0.00721  -0.00718  -2.52086
   D58        1.65234   0.00003  -0.00012  -0.00681  -0.00693   1.64541
         Item               Value     Threshold  Converged?
 Maximum Force            0.000144     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.034199     0.001800     NO 
 RMS     Displacement     0.007223     0.001200     NO 
 Predicted change in Energy=-1.219193D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 23:02:17 2021, MaxMem=  4294967296 cpu:        48.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.277923    1.122215   -0.076320
      2          6           0        2.836733   -0.191549    0.429105
      3          6           0        3.773485   -0.796793   -0.616889
      4          1           0        3.244510   -1.003779   -1.541929
      5          1           0        4.183124   -1.723566   -0.229878
      6          1           0        4.601631   -0.131117   -0.832602
      7          7           0        1.691922   -1.077291    0.689452
      8          1           0        3.389548   -0.009643    1.346184
      9          1           0        1.422341   -1.026396    1.663084
     10          1           0        1.940809   -2.040320    0.514813
     11          8           0        3.029022    2.188025   -0.066660
     12          1           0        3.886151    2.057796    0.346366
     13          8           0        1.148684    1.198493   -0.526112
     14          1           0       -3.218198   -1.560501   -0.381392
     15          6           0       -3.689642   -0.602858   -0.574751
     16          8           0       -1.115155    0.173671    1.368822
     17          1           0       -1.794309   -0.141229   -2.111405
     18          1           0       -4.067643   -0.594173   -1.591617
     19          1           0       -4.534117   -0.483652    0.094991
     20          6           0       -2.205317    0.584258    1.037170
     21          1           0       -1.178034    1.259394   -1.586419
     22          7           0       -1.520694    0.359411   -1.278130
     23          6           0       -2.688931    0.539064   -0.400254
     24          1           0       -3.847535    1.391569    1.595260
     25          8           0       -3.022940    1.052438    1.950907
     26          1           0       -3.177518    1.482707   -0.627041
     27         29           0        0.047056   -0.568039   -0.385585
     28         17           0       -0.459288   -2.682346   -1.071728
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514495   0.000000
     3  C    2.492290   1.529029   0.000000
     4  H    2.757199   2.170478   1.085522   0.000000
     5  H    3.428095   2.143386   1.084661   1.766513   0.000000
     6  H    2.746346   2.170351   1.084197   1.762516   1.753374
     7  N    2.401589   1.470684   2.473481   2.719374   2.732933
     8  H    2.130805   1.086153   2.149573   3.057865   2.459932
     9  H    2.893799   2.054307   3.283119   3.686858   3.419250
    10  H    3.234920   2.056205   2.487129   2.646552   2.383877
    11  O    1.303915   2.438263   3.125078   3.522849   4.081561
    12  H    1.907976   2.483480   3.014835   3.653847   3.836528
    13  O    1.217913   2.386244   3.298331   3.205366   4.223033
    14  H    6.123511   6.260441   7.037211   6.589642   7.404668
    15  C    6.231865   6.615925   7.465766   7.012749   7.959609
    16  O    3.808038   4.078464   5.365040   5.372666   5.850394
    17  H    4.724504   5.282354   5.802040   5.143733   6.463253
    18  H    6.745985   7.205263   7.904077   7.323785   8.438306
    19  H    7.000861   7.384198   8.343925   7.965995   8.810971
    20  C    4.650667   5.137498   6.355257   6.234920   6.909677
    21  H    3.773971   4.720797   5.448434   4.968182   6.283332
    22  N    4.056563   4.712257   5.459155   4.963371   6.162074
    23  C    5.011451   5.635121   6.602596   6.236146   7.236965
    24  H    6.355153   6.967468   8.231797   8.116450   8.804923
    25  O    5.675709   6.180546   7.496974   7.463837   8.024299
    26  H    5.495006   6.331650   7.315236   6.947092   8.038469
    27  Cu   2.815914   2.930487   3.740602   3.427932   4.297271
    28  Cl   4.791435   4.395489   4.656024   4.093507   4.814557
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417353   0.000000
     8  H    2.496198   2.110238   0.000000
     9  H    4.139790   1.011546   2.236989   0.000000
    10  H    3.541265   1.009885   2.629386   1.617213   0.000000
    11  O    2.904856   3.608577   2.637395   3.988225   4.404681
    12  H    2.587125   3.842020   2.349585   4.161291   4.539524
    13  O    3.712767   2.636645   3.160151   3.133304   3.492978
    14  H    7.962189   5.048711   7.003713   5.098995   5.258209
    15  C    8.308685   5.548381   7.359133   5.596397   5.912312
    16  O    6.133580   3.147401   4.508489   2.822346   3.869109
    17  H    6.522537   4.568897   6.232545   5.037571   4.945166
    18  H    8.714748   6.213635   8.036296   6.396860   6.529156
    19  H    9.189483   6.282464   8.035835   6.183274   6.672640
    20  C    7.095234   4.250897   5.634779   4.018193   4.934737
    21  H    5.992186   4.344690   5.574354   4.748269   5.003046
    22  N    6.158082   4.031921   5.579758   4.385504   4.577701
    23  C    7.334055   4.794991   6.348153   4.859073   5.378203
    24  H    8.921967   6.131994   7.375691   5.798512   6.815435
    25  O    8.202610   5.325123   6.527918   4.915782   6.022152
    26  H    7.947443   5.656695   7.017627   5.718302   6.317659
    27  Cu   4.597268   2.029932   3.805664   2.509689   2.562152
    28  Cl   5.672641   3.210243   5.272873   3.709703   2.947843
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960323   0.000000
    13  O    2.173922   2.998890   0.000000
    14  H    7.292343   8.005840   5.167461   0.000000
    15  C    7.292985   8.082090   5.163006   1.084772   0.000000
    16  O    4.826223   5.441361   3.125060   3.239350   3.317899
    17  H    5.733317   6.568407   3.601280   2.652309   2.483283
    18  H    7.773594   8.605321   5.617741   1.766350   1.084885
    19  H    8.022783   8.799037   5.958994   1.765839   1.084390
    20  C    5.584694   6.305118   3.751061   2.763736   2.492139
    21  H    4.568516   5.478967   2.557651   3.683228   3.286279
    22  N    5.050881   5.895547   2.897442   2.715091   2.474881
    23  C    5.960314   6.789381   3.895893   2.165330   1.528351
    24  H    7.119224   7.862156   5.431363   3.608038   2.951545
    25  O    6.479689   7.163856   4.853803   3.507877   3.092483
    26  H    6.271574   7.153578   4.336703   3.053377   2.148158
    27  Cu   4.073048   4.708440   2.086616   3.412753   3.741646
    28  Cl   6.074453   6.585042   4.236058   3.057234   3.873815
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.559830   0.000000
    18  H    4.250995   2.375581   0.000000
    19  H    3.707293   3.534401   1.753413   0.000000
    20  C    1.211209   3.257113   3.430375   2.729733   0.000000
    21  H    3.148999   1.617760   3.433013   4.138677   2.897299
    22  N    2.684271   1.009878   2.737617   3.417153   2.424846
    23  C    2.395812   2.047239   2.145790   2.167008   1.517272
    24  H    3.000075   4.506060   3.761356   2.497730   1.913137
    25  O    2.179609   4.408714   4.043786   2.843880   1.312484
    26  H    3.154423   2.598802   2.456858   2.495647   2.126496
    27  Cu   2.231325   2.559541   4.287883   4.607084   2.902620
    28  Cl   3.813565   3.052947   4.201306   4.774905   4.262249
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011152   0.000000
    23  C    2.051505   1.472318   0.000000
    24  H    4.155333   3.838738   2.459919   0.000000
    25  O    3.994896   3.628183   2.429625   0.959923   0.000000
    26  H    2.228949   2.104941   1.086559   2.322897   2.618176
    27  Cu   2.506464   2.028458   2.951529   4.788700   4.184497
    28  Cl   4.039655   3.228230   3.974880   5.932101   5.445847
                   26         27         28
    26  H    0.000000
    27  Cu   3.829065   0.000000
    28  Cl   4.993414   2.279796   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.65D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.339360   -1.189693   -0.361251
      2          6           0       -2.820688   -0.185323    0.665034
      3          6           0       -3.783210    0.807174    0.012016
      4          1           0       -3.292591    1.363256   -0.780715
      5          1           0       -4.136664    1.503574    0.764736
      6          1           0       -4.646434    0.299615   -0.403569
      7          7           0       -1.630599    0.500172    1.191052
      8          1           0       -3.334508   -0.714875    1.462086
      9          1           0       -1.315730    0.054265    2.042668
     10          1           0       -1.849781    1.455051    1.436065
     11          8           0       -3.130321   -2.155590   -0.737572
     12          1           0       -3.960360   -2.190506   -0.255870
     13          8           0       -1.237438   -1.094899   -0.871245
     14          1           0        3.236178    1.297914    0.110514
     15          6           0        3.659615    0.493735   -0.481707
     16          8           0        1.155204   -0.963476    1.134744
     17          1           0        1.674446    0.725702   -1.955475
     18          1           0        3.986586    0.892403   -1.436237
     19          1           0        4.530635    0.099546    0.029998
     20          6           0        2.210809   -1.221499    0.599816
     21          1           0        1.030213   -0.757422   -2.005019
     22          7           0        1.422652   -0.065566   -1.380716
     23          6           0        2.624645   -0.604620   -0.723179
     24          1           0        3.845509   -2.211920    0.682979
     25          8           0        3.053320   -2.033172    1.194776
     26          1           0        3.064098   -1.382714   -1.341290
     27         29           0       -0.061768    0.444794   -0.095932
     28         17           0        0.492843    2.647253    0.101694
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7636477      0.3681229      0.2926249
 Leave Link  202 at Thu Jul  1 23:02:17 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.9967226775 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    290.331 Ang**2
 GePol: Cavity volume                                =    303.687 Ang**3
 Leave Link  301 at Thu Jul  1 23:02:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.32D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 23:02:20 2021, MaxMem=  4294967296 cpu:        35.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 23:02:20 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001223    0.000200    0.000768 Ang=   0.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05162151703    
 Leave Link  401 at Thu Jul  1 23:02:48 2021, MaxMem=  4294967296 cpu:       359.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2132.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.53D-15 for   1618    182.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   2159.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.50D-11 for   1877   1868.
 E= -2747.58988866897    
 DIIS: error= 1.28D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58988866897     IErMin= 1 ErrMin= 1.28D-03
 ErrMax= 1.28D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 1.72D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.63D-04 MaxDP=9.89D-02              OVMax= 1.63D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.56D-04    CP:  1.01D+00
 E= -2747.58999852895     Delta-E=       -0.000109859977 Rises=F Damp=F
 DIIS: error= 3.50D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58999852895     IErMin= 2 ErrMin= 3.50D-05
 ErrMax= 3.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-06 BMatP= 1.72D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-01 0.102D+01
 Coeff:     -0.167D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.67D-02 DE=-1.10D-04 OVMax= 5.64D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.64D-05    CP:  1.01D+00  1.09D+00
 E= -2747.59000274580     Delta-E=       -0.000004216849 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59000274580     IErMin= 3 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 8.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-02 0.230D+00 0.777D+00
 Coeff:     -0.705D-02 0.230D+00 0.777D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=3.32D-03 DE=-4.22D-06 OVMax= 2.49D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  1.01D+00  1.09D+00  1.14D+00
 E= -2747.59000324701     Delta-E=       -0.000000501214 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59000324701     IErMin= 4 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-03-0.128D+00 0.453D+00 0.675D+00
 Coeff:      0.164D-03-0.128D+00 0.453D+00 0.675D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.74D-03 DE=-5.01D-07 OVMax= 2.13D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.40D-06    CP:  1.01D+00  1.10D+00  1.25D+00  8.86D-01
 E= -2747.59000369195     Delta-E=       -0.000000444945 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59000369195     IErMin= 5 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-03-0.390D-01 0.654D-01 0.150D+00 0.823D+00
 Coeff:      0.325D-03-0.390D-01 0.654D-01 0.150D+00 0.823D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.91D-06 MaxDP=9.79D-04 DE=-4.45D-07 OVMax= 1.66D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  1.01D+00  1.10D+00  1.23D+00  1.02D+00  1.72D+00
 E= -2747.59000384567     Delta-E=       -0.000000153716 Rises=F Damp=F
 DIIS: error= 9.89D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59000384567     IErMin= 6 ErrMin= 9.89D-06
 ErrMax= 9.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-08 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-04 0.681D-01-0.259D+00-0.368D+00 0.190D+00 0.137D+01
 Coeff:     -0.379D-04 0.681D-01-0.259D+00-0.368D+00 0.190D+00 0.137D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=1.90D-03 DE=-1.54D-07 OVMax= 3.36D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.10D-06    CP:  1.01D+00  1.11D+00  1.21D+00  1.23D+00  3.00D+00
                    CP:  2.45D+00
 E= -2747.59000410749     Delta-E=       -0.000000261822 Rises=F Damp=F
 DIIS: error= 8.43D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59000410749     IErMin= 7 ErrMin= 8.43D-06
 ErrMax= 8.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 8.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-03 0.603D-01-0.158D+00-0.261D+00-0.570D+00 0.492D+00
 Coeff-Com:  0.144D+01
 Coeff:     -0.289D-03 0.603D-01-0.158D+00-0.261D+00-0.570D+00 0.492D+00
 Coeff:      0.144D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.30D-05 MaxDP=2.69D-03 DE=-2.62D-07 OVMax= 4.71D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  1.01D+00  1.12D+00  1.13D+00  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.59000438272     Delta-E=       -0.000000275226 Rises=F Damp=F
 DIIS: error= 5.38D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59000438272     IErMin= 8 ErrMin= 5.38D-06
 ErrMax= 5.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 5.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03-0.152D-01 0.111D+00 0.137D+00-0.602D+00-0.865D+00
 Coeff-Com:  0.108D+01 0.115D+01
 Coeff:     -0.190D-03-0.152D-01 0.111D+00 0.137D+00-0.602D+00-0.865D+00
 Coeff:      0.108D+01 0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=3.51D-03 DE=-2.75D-07 OVMax= 5.31D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.01D+00  1.13D+00  1.12D+00  1.94D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00
 E= -2747.59000457114     Delta-E=       -0.000000188419 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59000457114     IErMin= 9 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 3.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.632D-04-0.441D-01 0.151D+00 0.229D+00-0.309D-02-0.798D+00
 Coeff-Com: -0.212D+00 0.652D+00 0.103D+01
 Coeff:      0.632D-04-0.441D-01 0.151D+00 0.229D+00-0.309D-02-0.798D+00
 Coeff:     -0.212D+00 0.652D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.03D-05 MaxDP=2.40D-03 DE=-1.88D-07 OVMax= 3.62D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.79D-06    CP:  1.01D+00  1.14D+00  1.08D+00  2.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.97D+00  1.62D+00
 E= -2747.59000462246     Delta-E=       -0.000000051318 Rises=F Damp=F
 DIIS: error= 6.35D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59000462246     IErMin=10 ErrMin= 6.35D-07
 ErrMax= 6.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-04-0.142D-01 0.370D-01 0.618D-01 0.104D+00-0.151D+00
 Coeff-Com: -0.257D+00 0.301D-01 0.391D+00 0.798D+00
 Coeff:      0.581D-04-0.142D-01 0.370D-01 0.618D-01 0.104D+00-0.151D+00
 Coeff:     -0.257D+00 0.301D-01 0.391D+00 0.798D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=4.46D-04 DE=-5.13D-08 OVMax= 6.29D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.01D+00  1.14D+00  1.08D+00  2.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.77D+00  1.12D+00
 E= -2747.59000462503     Delta-E=       -0.000000002575 Rises=F Damp=F
 DIIS: error= 4.98D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59000462503     IErMin=11 ErrMin= 4.98D-07
 ErrMax= 4.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05 0.343D-02-0.137D-01-0.196D-01 0.177D-01 0.781D-01
 Coeff-Com: -0.978D-02-0.842D-01-0.747D-01 0.134D+00 0.969D+00
 Coeff:      0.193D-05 0.343D-02-0.137D-01-0.196D-01 0.177D-01 0.781D-01
 Coeff:     -0.978D-02-0.842D-01-0.747D-01 0.134D+00 0.969D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.32D-07 MaxDP=1.18D-04 DE=-2.57D-09 OVMax= 1.67D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  1.01D+00  1.14D+00  1.09D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.15D+00
                    CP:  1.16D+00
 E= -2747.59000462546     Delta-E=       -0.000000000429 Rises=F Damp=F
 DIIS: error= 4.54D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59000462546     IErMin=12 ErrMin= 4.54D-07
 ErrMax= 4.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 2.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.955D-05 0.379D-02-0.115D-01-0.180D-01-0.124D-01 0.546D-01
 Coeff-Com:  0.441D-01-0.367D-01-0.990D-01-0.926D-01 0.372D+00 0.796D+00
 Coeff:     -0.955D-05 0.379D-02-0.115D-01-0.180D-01-0.124D-01 0.546D-01
 Coeff:      0.441D-01-0.367D-01-0.990D-01-0.926D-01 0.372D+00 0.796D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=1.71D-05 DE=-4.29D-10 OVMax= 1.04D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.21D-08    CP:  1.01D+00  1.14D+00  1.09D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.81D+00  1.15D+00
                    CP:  1.18D+00  1.30D+00
 E= -2747.59000462570     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 4.02D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59000462570     IErMin=13 ErrMin= 4.02D-07
 ErrMax= 4.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D-06-0.414D-02 0.156D-01 0.228D-01-0.135D-01-0.880D-01
 Coeff-Com: -0.414D-04 0.885D-01 0.931D-01-0.102D+00-0.986D+00-0.214D+00
 Coeff-Com:  0.219D+01
 Coeff:      0.686D-06-0.414D-02 0.156D-01 0.228D-01-0.135D-01-0.880D-01
 Coeff:     -0.414D-04 0.885D-01 0.931D-01-0.102D+00-0.986D+00-0.214D+00
 Coeff:      0.219D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=5.29D-05 DE=-2.36D-10 OVMax= 2.77D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.01D+00  1.14D+00  1.09D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.81D+00  1.11D+00
                    CP:  1.16D+00  1.95D+00  3.00D+00
 E= -2747.59000462621     Delta-E=       -0.000000000515 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59000462621     IErMin=14 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-05-0.533D-02 0.177D-01 0.271D-01 0.332D-02-0.912D-01
 Coeff-Com: -0.372D-01 0.789D-01 0.129D+00 0.178D-01-0.848D+00-0.773D+00
 Coeff-Com:  0.125D+01 0.123D+01
 Coeff:      0.795D-05-0.533D-02 0.177D-01 0.271D-01 0.332D-02-0.912D-01
 Coeff:     -0.372D-01 0.789D-01 0.129D+00 0.178D-01-0.848D+00-0.773D+00
 Coeff:      0.125D+01 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=6.96D-05 DE=-5.15D-10 OVMax= 2.90D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.01D+00  1.14D+00  1.09D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.06D+00
                    CP:  1.11D+00  2.67D+00  3.00D+00  2.23D+00
 E= -2747.59000462657     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59000462657     IErMin=15 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 6.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-05-0.641D-03 0.104D-02 0.228D-02 0.980D-02-0.268D-03
 Coeff-Com: -0.230D-01-0.470D-02 0.178D-01 0.696D-01 0.748D-01-0.308D+00
 Coeff-Com: -0.493D+00 0.644D+00 0.101D+01
 Coeff:      0.402D-05-0.641D-03 0.104D-02 0.228D-02 0.980D-02-0.268D-03
 Coeff:     -0.230D-01-0.470D-02 0.178D-01 0.696D-01 0.748D-01-0.308D+00
 Coeff:     -0.493D+00 0.644D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=3.94D-05 DE=-3.55D-10 OVMax= 1.87D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.55D-08    CP:  1.01D+00  1.14D+00  1.09D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.01D+00
                    CP:  1.08D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
 E= -2747.59000462660     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 3.25D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59000462660     IErMin=16 ErrMin= 3.25D-08
 ErrMax= 3.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 2.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.725D-06 0.926D-03-0.331D-02-0.484D-02 0.139D-02 0.185D-01
 Coeff-Com:  0.790D-03-0.150D-01-0.223D-01 0.137D-01 0.180D+00 0.878D-01
 Coeff-Com: -0.351D+00-0.103D+00 0.214D+00 0.983D+00
 Coeff:     -0.725D-06 0.926D-03-0.331D-02-0.484D-02 0.139D-02 0.185D-01
 Coeff:      0.790D-03-0.150D-01-0.223D-01 0.137D-01 0.180D+00 0.878D-01
 Coeff:     -0.351D+00-0.103D+00 0.214D+00 0.983D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=9.27D-06 DE=-3.37D-11 OVMax= 4.64D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.01D+00  1.14D+00  1.10D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.00D+00
                    CP:  1.07D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.45D+00
 E= -2747.59000462657     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 2.67D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.59000462660     IErMin=17 ErrMin= 2.67D-08
 ErrMax= 2.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-13 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.670D-06 0.329D-03-0.103D-02-0.157D-02-0.980D-03 0.529D-02
 Coeff-Com:  0.266D-02-0.289D-02-0.869D-02-0.391D-02 0.385D-01 0.619D-01
 Coeff-Com: -0.379D-01-0.103D+00-0.635D-01 0.265D+00 0.850D+00
 Coeff:     -0.670D-06 0.329D-03-0.103D-02-0.157D-02-0.980D-03 0.529D-02
 Coeff:      0.266D-02-0.289D-02-0.869D-02-0.391D-02 0.385D-01 0.619D-01
 Coeff:     -0.379D-01-0.103D+00-0.635D-01 0.265D+00 0.850D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.00D-06 DE= 2.73D-11 OVMax= 1.07D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.38D-09    CP:  1.01D+00  1.14D+00  1.10D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.00D+00
                    CP:  1.07D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.54D+00  1.14D+00
 E= -2747.59000462661     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59000462661     IErMin=18 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 7.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-06-0.406D-03 0.142D-02 0.210D-02-0.492D-03-0.775D-02
 Coeff-Com: -0.875D-03 0.661D-02 0.930D-02-0.441D-02-0.753D-01-0.408D-01
 Coeff-Com:  0.141D+00 0.534D-01-0.764D-01-0.417D+00-0.125D+00 0.153D+01
 Coeff:      0.378D-06-0.406D-03 0.142D-02 0.210D-02-0.492D-03-0.775D-02
 Coeff:     -0.875D-03 0.661D-02 0.930D-02-0.441D-02-0.753D-01-0.408D-01
 Coeff:      0.141D+00 0.534D-01-0.764D-01-0.417D+00-0.125D+00 0.153D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=3.66D-06 DE=-4.27D-11 OVMax= 1.20D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.58D-09    CP:  1.01D+00  1.14D+00  1.09D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.00D+00
                    CP:  1.07D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.57D+00  1.15D+00  2.19D+00
 E= -2747.59000462658     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.80D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59000462661     IErMin=19 ErrMin= 1.80D-08
 ErrMax= 1.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 3.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-06-0.989D-04 0.293D-03 0.443D-03 0.618D-03-0.152D-02
 Coeff-Com: -0.997D-03 0.196D-03 0.292D-02 0.242D-02-0.687D-02-0.232D-01
 Coeff-Com: -0.195D-02 0.399D-01 0.397D-01-0.622D-01-0.399D+00-0.233D+00
 Coeff-Com:  0.164D+01
 Coeff:      0.276D-06-0.989D-04 0.293D-03 0.443D-03 0.618D-03-0.152D-02
 Coeff:     -0.997D-03 0.196D-03 0.292D-02 0.242D-02-0.687D-02-0.232D-01
 Coeff:     -0.195D-02 0.399D-01 0.397D-01-0.622D-01-0.399D+00-0.233D+00
 Coeff:      0.164D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=2.13D-06 DE= 3.91D-11 OVMax= 1.23D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.70D-09    CP:  1.01D+00  1.14D+00  1.09D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.01D+00
                    CP:  1.06D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.54D+00  1.16D+00  3.00D+00  1.73D+00
 E= -2747.59000462659     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59000462661     IErMin=20 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-06 0.302D-03-0.108D-02-0.159D-02 0.698D-03 0.576D-02
 Coeff-Com:  0.544D-03-0.570D-02-0.636D-02 0.437D-02 0.603D-01 0.244D-01
 Coeff-Com: -0.117D+00-0.289D-01 0.792D-01 0.324D+00-0.609D-01-0.134D+01
 Coeff-Com:  0.632D+00 0.143D+01
 Coeff:     -0.208D-06 0.302D-03-0.108D-02-0.159D-02 0.698D-03 0.576D-02
 Coeff:      0.544D-03-0.570D-02-0.636D-02 0.437D-02 0.603D-01 0.244D-01
 Coeff:     -0.117D+00-0.289D-01 0.792D-01 0.324D+00-0.609D-01-0.134D+01
 Coeff:      0.632D+00 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.83D-08 MaxDP=3.30D-06 DE=-1.91D-11 OVMax= 1.38D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59000462655     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 6.57D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59000462661     IErMin=20 ErrMin= 6.57D-09
 ErrMax= 6.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 1.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.834D-04-0.274D-03-0.408D-03-0.205D-03 0.137D-02 0.651D-03
 Coeff-Com: -0.909D-03-0.197D-02-0.753D-03 0.999D-02 0.137D-01-0.112D-01
 Coeff-Com: -0.236D-01-0.108D-01 0.696D-01 0.198D+00-0.292D-01-0.810D+00
 Coeff-Com:  0.192D+00 0.140D+01
 Coeff:      0.834D-04-0.274D-03-0.408D-03-0.205D-03 0.137D-02 0.651D-03
 Coeff:     -0.909D-03-0.197D-02-0.753D-03 0.999D-02 0.137D-01-0.112D-01
 Coeff:     -0.236D-01-0.108D-01 0.696D-01 0.198D+00-0.292D-01-0.810D+00
 Coeff:      0.192D+00 0.140D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=2.52D-06 DE= 4.09D-11 OVMax= 9.41D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00
 E= -2747.59000462647     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 2.56D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59000462661     IErMin=20 ErrMin= 2.56D-09
 ErrMax= 2.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 4.62D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.89D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.92D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.95D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.28D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.30D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.585D-04 0.339D-04-0.382D-03-0.240D-02 0.621D-03 0.789D-02
 Coeff-Com: -0.159D-02-0.110D-01-0.327D-01 0.497D-01 0.243D+00-0.248D+00
 Coeff-Com: -0.332D+00 0.146D+00 0.118D+01
 Coeff:      0.585D-04 0.339D-04-0.382D-03-0.240D-02 0.621D-03 0.789D-02
 Coeff:     -0.159D-02-0.110D-01-0.327D-01 0.497D-01 0.243D+00-0.248D+00
 Coeff:     -0.332D+00 0.146D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.99D-09 MaxDP=8.13D-07 DE= 8.28D-11 OVMax= 3.93D-07

 Error on total polarization charges =  0.01360
 SCF Done:  E(UBHandHLYP) =  -2747.59000463     A.U. after   22 cycles
            NFock= 22  Conv=0.80D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739163480669D+03 PE=-9.667318631258D+03 EE= 2.600568423285D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 23:07:35 2021, MaxMem=  4294967296 cpu:      4032.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21596364D+03


 **** Warning!!: The largest beta MO coefficient is  0.21271261D+03

 Leave Link  801 at Thu Jul  1 23:07:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 23:07:36 2021, MaxMem=  4294967296 cpu:        16.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 23:07:36 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 23:13:06 2021, MaxMem=  4294967296 cpu:      4533.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.68D+00 6.94D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-01 2.00D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-03 7.10D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-05 5.21D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-07 3.86D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.52D-09 4.21D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-11 3.59D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-13 2.50D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-15 4.00D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.57D-15 7.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 23:35:26 2021, MaxMem=  4294967296 cpu:     18976.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Thu Jul  1 23:35:43 2021, MaxMem=  4294967296 cpu:       245.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 23:35:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 23:39:46 2021, MaxMem=  4294967296 cpu:      3451.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.28724945D+00-2.87941285D+00-5.94752935D-01
 Polarizability= 1.74855555D+02 1.67820822D+00 1.56150286D+02
                -7.98827574D+00 1.46365872D+00 1.34242866D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004162   -0.000013032    0.000007960
      2        6          -0.000011922    0.000014497    0.000003303
      3        6           0.000001054   -0.000003652    0.000010903
      4        1           0.000005541   -0.000011261    0.000011046
      5        1          -0.000001927   -0.000011909    0.000022444
      6        1           0.000000769   -0.000025808    0.000011927
      7        7          -0.000000016    0.000005422    0.000005338
      8        1          -0.000002612   -0.000003730    0.000011068
      9        1          -0.000008365   -0.000000244    0.000013423
     10        1          -0.000005608   -0.000000915    0.000016234
     11        8           0.000003172   -0.000009224   -0.000009174
     12        1           0.000004334   -0.000001551    0.000000274
     13        8          -0.000005208   -0.000008996    0.000002828
     14        1          -0.000004982    0.000006021    0.000003724
     15        6           0.000004068   -0.000006354   -0.000005611
     16        8          -0.000009540    0.000005176    0.000001196
     17        1           0.000001796    0.000000087   -0.000010133
     18        1           0.000003528    0.000004385   -0.000006710
     19        1          -0.000006783    0.000025014   -0.000005962
     20        6          -0.000001067    0.000011882   -0.000018205
     21        1           0.000007687   -0.000009965   -0.000003457
     22        7           0.000003493   -0.000006187   -0.000014129
     23        6           0.000000888    0.000009390   -0.000003398
     24        1           0.000007273    0.000016476   -0.000017114
     25        8          -0.000005821    0.000007973   -0.000009135
     26        1           0.000007349    0.000011518   -0.000015803
     27       29           0.000005659   -0.000010750   -0.000000849
     28       17           0.000003075    0.000005735   -0.000001990
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025808 RMS     0.000009223
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 23:39:46 2021, MaxMem=  4294967296 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000049838 RMS     0.000011343
 Search for a local minimum.
 Step number   7 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11343D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.58D-06 DEPred=-1.22D-06 R=-1.30D+00
 Trust test=-1.30D+00 RLast= 3.02D-02 DXMaxT set to 1.39D-01
 ITU= -1  1  1  0  0 -1  0
     Eigenvalues ---    0.00167   0.00229   0.00260   0.00285   0.00326
     Eigenvalues ---    0.00612   0.00848   0.01273   0.01323   0.02206
     Eigenvalues ---    0.02553   0.03321   0.03772   0.03901   0.04395
     Eigenvalues ---    0.04547   0.04625   0.04781   0.04796   0.04926
     Eigenvalues ---    0.04947   0.05105   0.05284   0.05624   0.05737
     Eigenvalues ---    0.05795   0.05823   0.07313   0.07987   0.08626
     Eigenvalues ---    0.09180   0.09821   0.10469   0.10980   0.13199
     Eigenvalues ---    0.13351   0.13387   0.14299   0.14838   0.15080
     Eigenvalues ---    0.16225   0.16374   0.16560   0.17249   0.17797
     Eigenvalues ---    0.18106   0.20117   0.20793   0.24593   0.24866
     Eigenvalues ---    0.25380   0.25792   0.30084   0.30954   0.32995
     Eigenvalues ---    0.34408   0.35858   0.36194   0.36322   0.36347
     Eigenvalues ---    0.36441   0.36453   0.36961   0.37044   0.37069
     Eigenvalues ---    0.41240   0.47268   0.47403   0.47828   0.47854
     Eigenvalues ---    0.48828   0.53094   0.55523   0.55611   0.72576
     Eigenvalues ---    0.87380   0.90422   1.20068
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-5.43088317D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.5605155842D-04 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.75907    0.20363    0.03060    0.00670
 Iteration  1 RMS(Cart)=  0.00247336 RMS(Int)=  0.00000283
 Iteration  2 RMS(Cart)=  0.00000538 RMS(Int)=  0.00000004
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.76D-02 DCOld= 1.00D+10 DXMaxT= 1.39D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86198  -0.00001   0.00002   0.00000   0.00002   2.86200
    R2        2.46404   0.00000   0.00005   0.00000   0.00005   2.46409
    R3        2.30152   0.00001  -0.00005   0.00001  -0.00004   2.30148
    R4        2.88945   0.00000  -0.00001  -0.00001  -0.00003   2.88942
    R5        2.77919  -0.00001   0.00001   0.00001   0.00002   2.77921
    R6        2.05253   0.00000   0.00001   0.00000   0.00001   2.05254
    R7        2.05134   0.00000  -0.00001  -0.00001  -0.00001   2.05133
    R8        2.04971   0.00000   0.00000   0.00001   0.00001   2.04972
    R9        2.04883  -0.00001   0.00000  -0.00002  -0.00002   2.04882
   R10        1.91154   0.00001   0.00000   0.00001   0.00000   1.91155
   R11        1.90841   0.00000   0.00000  -0.00001  -0.00001   1.90840
   R12        3.83602   0.00000  -0.00017   0.00006  -0.00011   3.83591
   R13        1.81475   0.00000   0.00000   0.00000   0.00000   1.81474
   R14        2.04992   0.00000   0.00002   0.00001   0.00003   2.04995
   R15        2.05013   0.00000   0.00000   0.00000   0.00000   2.05013
   R16        2.04920   0.00001  -0.00001   0.00003   0.00002   2.04922
   R17        2.88816   0.00000   0.00000   0.00003   0.00003   2.88820
   R18        2.28885   0.00000   0.00005  -0.00001   0.00004   2.28890
   R19        1.90839   0.00000   0.00000   0.00001   0.00000   1.90840
   R20        2.86723   0.00000  -0.00004   0.00000  -0.00004   2.86718
   R21        2.48024   0.00000  -0.00007  -0.00001  -0.00008   2.48015
   R22        1.91080  -0.00001   0.00001  -0.00001   0.00000   1.91080
   R23        2.78228   0.00001  -0.00004   0.00004   0.00000   2.78228
   R24        3.83323   0.00000  -0.00017   0.00017   0.00000   3.83323
   R25        2.05330   0.00000   0.00000   0.00000   0.00000   2.05330
   R26        1.81399  -0.00001   0.00002  -0.00003  -0.00002   1.81398
   R27        4.30819  -0.00001   0.00009  -0.00034  -0.00025   4.30794
    A1        2.08753   0.00002  -0.00011   0.00000  -0.00010   2.08743
    A2        2.11728  -0.00002   0.00006   0.00007   0.00013   2.11741
    A3        2.07789   0.00000   0.00005  -0.00007  -0.00002   2.07787
    A4        1.91891   0.00002  -0.00002   0.00022   0.00020   1.91911
    A5        1.86952  -0.00002   0.00007   0.00010   0.00017   1.86969
    A6        1.90106   0.00001  -0.00004  -0.00014  -0.00018   1.90088
    A7        1.93863   0.00000   0.00000  -0.00005  -0.00006   1.93858
    A8        1.90930  -0.00001  -0.00001  -0.00001  -0.00002   1.90928
    A9        1.92579   0.00001   0.00001  -0.00012  -0.00011   1.92569
   A10        1.93895   0.00000   0.00002  -0.00003  -0.00001   1.93893
   A11        1.90234  -0.00001   0.00003  -0.00007  -0.00004   1.90230
   A12        1.94017   0.00001  -0.00004   0.00012   0.00008   1.94025
   A13        1.90199   0.00000  -0.00001   0.00001  -0.00001   1.90198
   A14        1.89625  -0.00001  -0.00002   0.00003   0.00001   1.89626
   A15        1.88297   0.00000   0.00003  -0.00006  -0.00004   1.88293
   A16        1.92574   0.00001  -0.00002   0.00001  -0.00001   1.92573
   A17        1.93036   0.00001  -0.00005  -0.00004  -0.00009   1.93027
   A18        1.96700  -0.00004  -0.00003   0.00012   0.00009   1.96709
   A19        1.85470  -0.00001   0.00005  -0.00001   0.00004   1.85474
   A20        1.85581   0.00001   0.00016  -0.00039  -0.00023   1.85557
   A21        1.92554   0.00002  -0.00010   0.00029   0.00019   1.92573
   A22        1.98939   0.00001  -0.00001   0.00007   0.00005   1.98944
   A23        1.90241   0.00000  -0.00001   0.00001  -0.00001   1.90240
   A24        1.90224   0.00001   0.00002   0.00000   0.00001   1.90225
   A25        1.93337   0.00001   0.00003   0.00005   0.00008   1.93345
   A26        1.88250   0.00000   0.00002  -0.00001   0.00002   1.88252
   A27        1.90622   0.00000   0.00000   0.00000   0.00000   1.90622
   A28        1.93612  -0.00002  -0.00006  -0.00004  -0.00010   1.93602
   A29        2.13672   0.00000  -0.00010  -0.00003  -0.00013   2.13659
   A30        2.08402  -0.00001   0.00003  -0.00005  -0.00002   2.08401
   A31        2.06192   0.00000   0.00007   0.00007   0.00014   2.06206
   A32        1.85614   0.00000   0.00000   0.00000   0.00000   1.85614
   A33        1.91505   0.00001   0.00000   0.00002   0.00002   1.91507
   A34        1.92389   0.00001  -0.00007   0.00025   0.00018   1.92407
   A35        1.91992  -0.00001   0.00007  -0.00008  -0.00001   1.91991
   A36        1.85375  -0.00001   0.00019  -0.00024  -0.00005   1.85370
   A37        1.98962   0.00000  -0.00017   0.00004  -0.00014   1.98948
   A38        1.91678  -0.00002  -0.00005  -0.00023  -0.00029   1.91649
   A39        1.93937   0.00003  -0.00007   0.00006  -0.00001   1.93937
   A40        1.90777   0.00000   0.00000   0.00008   0.00008   1.90784
   A41        1.89189   0.00000  -0.00007  -0.00002  -0.00009   1.89180
   A42        1.89146   0.00001   0.00010   0.00015   0.00025   1.89171
   A43        1.91592  -0.00001   0.00010  -0.00004   0.00006   1.91598
   A44        1.98583  -0.00001   0.00001  -0.00006  -0.00005   1.98578
   A45        1.67770   0.00003   0.00010   0.00059   0.00068   1.67838
   A46        1.69103   0.00002  -0.00015   0.00013  -0.00002   1.69101
   A47        3.36873   0.00005  -0.00005   0.00071   0.00066   3.36939
   A48        3.11621  -0.00003   0.00020  -0.00101  -0.00081   3.11541
    D1       -1.33263   0.00000   0.00014   0.00110   0.00124  -1.33140
    D2        2.84222   0.00001   0.00011   0.00098   0.00109   2.84331
    D3        0.75929   0.00001   0.00009   0.00113   0.00122   0.76051
    D4        1.77506   0.00000   0.00014   0.00119   0.00133   1.77639
    D5       -0.33327   0.00001   0.00012   0.00107   0.00118  -0.33208
    D6       -2.41620   0.00001   0.00009   0.00122   0.00131  -2.41489
    D7       -0.08788   0.00000   0.00014   0.00012   0.00026  -0.08761
    D8        3.08684   0.00000   0.00014   0.00003   0.00017   3.08701
    D9       -1.06939   0.00001  -0.00013  -0.00001  -0.00014  -1.06953
   D10        3.11780   0.00001  -0.00014   0.00005  -0.00010   3.11770
   D11        1.04454   0.00001  -0.00017   0.00009  -0.00008   1.04446
   D12        0.99679  -0.00001  -0.00006   0.00022   0.00016   0.99695
   D13       -1.09920  -0.00001  -0.00007   0.00028   0.00020  -1.09900
   D14        3.11073   0.00000  -0.00010   0.00032   0.00022   3.11095
   D15        3.12689   0.00000  -0.00006   0.00003  -0.00003   3.12686
   D16        1.03089   0.00000  -0.00007   0.00009   0.00001   1.03091
   D17       -1.04236   0.00000  -0.00010   0.00013   0.00003  -1.04233
   D18       -1.65678   0.00000   0.00046  -0.00078  -0.00033  -1.65711
   D19        2.57934   0.00000   0.00043  -0.00075  -0.00032   2.57902
   D20        0.41478   0.00000   0.00063  -0.00120  -0.00057   0.41421
   D21        2.53064   0.00000   0.00044  -0.00108  -0.00064   2.52999
   D22        0.48357  -0.00001   0.00042  -0.00105  -0.00063   0.48294
   D23       -1.68100  -0.00001   0.00061  -0.00149  -0.00088  -1.68188
   D24        0.41016   0.00000   0.00045  -0.00095  -0.00050   0.40966
   D25       -1.63690   0.00000   0.00043  -0.00092  -0.00049  -1.63739
   D26        2.48172  -0.00001   0.00062  -0.00137  -0.00074   2.48097
   D27        2.33843   0.00000  -0.00400   0.00023  -0.00377   2.33465
   D28       -1.83281   0.00000  -0.00394   0.00005  -0.00388  -1.83669
   D29        0.17120   0.00000  -0.00383  -0.00003  -0.00387   0.16733
   D30       -1.09693   0.00000  -0.00008   0.00113   0.00106  -1.09587
   D31        0.99615   0.00001  -0.00024   0.00100   0.00076   0.99691
   D32        3.11332   0.00001  -0.00016   0.00104   0.00088   3.11420
   D33        3.09071   0.00000  -0.00008   0.00110   0.00101   3.09172
   D34       -1.09940   0.00000  -0.00025   0.00096   0.00072  -1.09868
   D35        1.01777   0.00000  -0.00017   0.00100   0.00084   1.01861
   D36        1.01805   0.00000  -0.00007   0.00113   0.00106   1.01910
   D37        3.11113   0.00000  -0.00024   0.00100   0.00076   3.11188
   D38       -1.05489   0.00000  -0.00016   0.00104   0.00088  -1.05401
   D39        1.80655   0.00001  -0.00006  -0.00141  -0.00147   1.80508
   D40       -0.31521  -0.00002   0.00010  -0.00133  -0.00123  -0.31644
   D41       -2.39368   0.00000  -0.00003  -0.00136  -0.00139  -2.39508
   D42       -1.30011   0.00001   0.00002  -0.00119  -0.00117  -1.30127
   D43        2.86132  -0.00001   0.00018  -0.00111  -0.00093   2.86039
   D44        0.78284   0.00000   0.00004  -0.00113  -0.00109   0.78175
   D45        3.09677   0.00000   0.00044  -0.00084  -0.00040   3.09637
   D46       -0.07867  -0.00001   0.00036  -0.00106  -0.00069  -0.07936
   D47        0.51641   0.00001   0.00023   0.00043   0.00065   0.51706
   D48        2.62422   0.00000   0.00007   0.00016   0.00024   2.62446
   D49       -1.59598   0.00000   0.00021   0.00031   0.00052  -1.59546
   D50        2.55256   0.00001   0.00027   0.00039   0.00066   2.55322
   D51       -1.62281   0.00000   0.00012   0.00013   0.00025  -1.62257
   D52        0.44018   0.00000   0.00025   0.00028   0.00053   0.44071
   D53       -1.65085  -0.00001   0.00045   0.00006   0.00050  -1.65035
   D54        0.45696  -0.00002   0.00030  -0.00021   0.00009   0.45705
   D55        2.51995  -0.00002   0.00043  -0.00006   0.00037   2.52032
   D56       -0.51709   0.00001   0.00242   0.00114   0.00357  -0.51352
   D57       -2.52086   0.00001   0.00235   0.00116   0.00351  -2.51735
   D58        1.64541   0.00004   0.00224   0.00140   0.00363   1.64904
         Item               Value     Threshold  Converged?
 Maximum Force            0.000050     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.017615     0.001800     NO 
 RMS     Displacement     0.002474     0.001200     NO 
 Predicted change in Energy=-1.967869D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 23:39:52 2021, MaxMem=  4294967296 cpu:        77.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.277774    1.122321   -0.077717
      2          6           0        2.835704   -0.191144    0.429484
      3          6           0        3.773965   -0.797478   -0.614504
      4          1           0        3.246356   -1.005300   -1.540130
      5          1           0        4.182880   -1.723934   -0.225964
      6          1           0        4.602556   -0.132178   -0.829624
      7          7           0        1.690554   -1.076694    0.689067
      8          1           0        3.387171   -0.008438    1.347221
      9          1           0        1.419928   -1.025260    1.662384
     10          1           0        1.939664   -2.039799    0.515197
     11          8           0        3.029540    2.187700   -0.068969
     12          1           0        3.886518    2.057407    0.344347
     13          8           0        1.148755    1.198824   -0.527969
     14          1           0       -3.217914   -1.560824   -0.379925
     15          6           0       -3.689673   -0.603366   -0.573537
     16          8           0       -1.114339    0.171932    1.367773
     17          1           0       -1.795946   -0.140256   -2.112045
     18          1           0       -4.067992   -0.595204   -1.590285
     19          1           0       -4.533963   -0.484078    0.096438
     20          6           0       -2.204424    0.583660    1.037203
     21          1           0       -1.179336    1.260076   -1.586677
     22          7           0       -1.521725    0.359894   -1.278672
     23          6           0       -2.689294    0.538983   -0.399790
     24          1           0       -3.845198    1.392594    1.596916
     25          8           0       -3.020776    1.052264    1.951795
     26          1           0       -3.178440    1.482485   -0.625951
     27         29           0        0.046696   -0.567810   -0.387575
     28         17           0       -0.455422   -2.680588   -1.081050
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514505   0.000000
     3  C    2.492459   1.529015   0.000000
     4  H    2.757457   2.170452   1.085516   0.000000
     5  H    3.428202   2.143348   1.084664   1.766506   0.000000
     6  H    2.746587   2.170391   1.084188   1.762509   1.753346
     7  N    2.401760   1.470697   2.473431   2.719363   2.732744
     8  H    2.130687   1.086159   2.149549   3.057836   2.459876
     9  H    2.894124   2.054316   3.282925   3.686778   3.418758
    10  H    3.234945   2.056152   2.486816   2.646130   2.383508
    11  O    1.303941   2.438222   3.124590   3.522297   4.081143
    12  H    1.908030   2.483433   3.013706   3.652565   3.835573
    13  O    1.217893   2.386319   3.299156   3.206643   4.223699
    14  H    6.123168   6.259190   7.037336   6.591014   7.404192
    15  C    6.231713   6.614871   7.466274   7.014581   7.959495
    16  O    3.807769   4.076156   5.363272   5.371911   5.847635
    17  H    4.725229   5.283383   5.805039   5.147834   6.466196
    18  H    6.745850   7.204425   7.905020   7.326006   8.438737
    19  H    7.000758   7.383002   8.344179   7.967646   8.810479
    20  C    4.650086   5.135419   6.354275   6.235257   6.907838
    21  H    3.774592   4.721386   5.451040   4.972005   6.285635
    22  N    4.057066   4.712603   5.461224   4.966559   6.163851
    23  C    5.011564   5.634392   6.603479   6.238358   7.237249
    24  H    6.353599   6.964594   8.230336   8.116716   8.802594
    25  O    5.674368   6.177527   7.495061   7.463514   8.021381
    26  H    5.495502   6.331263   7.316713   6.950021   8.039287
    27  Cu   2.816072   2.930533   3.741227   3.428936   4.297762
    28  Cl   4.789483   4.394377   4.653116   4.089072   4.812505
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417351   0.000000
     8  H    2.496223   2.110177   0.000000
     9  H    4.139664   1.011548   2.236806   0.000000
    10  H    3.540983   1.009880   2.629443   1.617236   0.000000
    11  O    2.904274   3.608846   2.637521   3.988928   4.404638
    12  H    2.585575   3.842353   2.350068   4.162226   4.539441
    13  O    3.713664   2.636798   3.159798   3.133325   3.493195
    14  H    7.962601   5.046800   7.001435   5.095825   5.256546
    15  C    8.309552   5.546625   7.356968   5.593331   5.910847
    16  O    6.132203   3.144381   4.505169   2.818257   3.865950
    17  H    6.525756   4.569336   6.232865   5.037002   4.946256
    18  H    8.716157   6.211935   8.034469   6.393909   6.527774
    19  H    9.190071   6.280686   8.033372   6.180120   6.671092
    20  C    7.094536   4.248391   5.631397   4.014399   4.932392
    21  H    5.995145   4.344626   5.574036   4.747139   5.003520
    22  N    6.160406   4.031690   5.579270   4.384266   4.577959
    23  C    7.335276   4.793651   6.346270   4.856451   5.377227
    24  H    8.920626   6.129121   7.371051   5.794122   6.812933
    25  O    8.200876   5.321990   6.523219   4.911183   6.019188
    26  H    7.949371   5.655597   7.015947   5.715789   6.316937
    27  Cu   4.597939   2.029874   3.805416   2.509453   2.562240
    28  Cl   5.669281   3.211075   5.272799   3.712610   2.948737
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960321   0.000000
    13  O    2.173915   2.998907   0.000000
    14  H    7.292380   8.005568   5.167724   0.000000
    15  C    7.293316   8.082133   5.163366   1.084789   0.000000
    16  O    4.826932   5.441597   3.125690   3.237580   3.316944
    17  H    5.734009   6.569169   3.601902   2.653346   2.483482
    18  H    7.773925   8.605426   5.617963   1.766359   1.084883
    19  H    8.023237   8.799154   5.959474   1.765868   1.084400
    20  C    5.584885   6.304883   3.751266   2.763010   2.491882
    21  H    4.569306   5.479731   2.558246   3.683684   3.286436
    22  N    5.051562   5.896171   2.898073   2.715504   2.474890
    23  C    5.960937   6.789745   3.896465   2.165415   1.528367
    24  H    7.118243   7.860682   5.430676   3.608887   2.952780
    25  O    6.479122   7.162744   4.853421   3.507707   3.092868
    26  H    6.272684   7.154414   4.337589   3.053492   2.148227
    27  Cu   4.073292   4.708684   2.086921   3.412304   3.741163
    28  Cl   6.072026   6.582765   4.234279   3.062158   3.877215
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.559661   0.000000
    18  H    4.250021   2.375164   0.000000
    19  H    3.706815   3.534452   1.753430   0.000000
    20  C    1.211232   3.257096   3.430204   2.729809   0.000000
    21  H    3.149136   1.617761   3.433135   4.138657   2.897083
    22  N    2.684207   1.009880   2.737296   3.417133   2.424753
    23  C    2.395723   2.047255   2.145802   2.166957   1.517249
    24  H    3.000019   4.506158   3.762875   2.499546   1.913058
    25  O    2.179580   4.408754   4.044397   2.844720   1.312440
    26  H    3.154837   2.598664   2.457242   2.495328   2.126658
    27  Cu   2.230800   2.559674   4.286948   4.606921   2.902312
    28  Cl   3.816776   3.051760   4.202238   4.779710   4.266300
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011151   0.000000
    23  C    2.051499   1.472319   0.000000
    24  H    4.154473   3.838489   2.460000   0.000000
    25  O    3.994355   3.628009   2.429669   0.959915   0.000000
    26  H    2.229098   2.104984   1.086558   2.322452   2.618153
    27  Cu   2.506426   2.028457   2.951403   4.788343   4.184098
    28  Cl   4.038384   3.228094   3.977428   5.937414   5.450997
                   26         27         28
    26  H    0.000000
    27  Cu   3.829104   0.000000
    28  Cl   4.995309   2.279662   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.98D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.338422   -1.189646   -0.363646
      2          6           0       -2.819109   -0.188569    0.666165
      3          6           0       -3.783258    0.805219    0.017559
      4          1           0       -3.294133    1.364118   -0.774105
      5          1           0       -4.136144    1.499021    0.772945
      6          1           0       -4.646727    0.298394   -0.398389
      7          7           0       -1.628935    0.496292    1.192853
      8          1           0       -3.331454   -0.720950    1.462289
      9          1           0       -1.312956    0.048317    2.042974
     10          1           0       -1.848574    1.450356    1.440601
     11          8           0       -3.129795   -2.154202   -0.742624
     12          1           0       -3.959669   -2.190421   -0.260738
     13          8           0       -1.236765   -1.093489   -0.873908
     14          1           0        3.236125    1.297776    0.116281
     15          6           0        3.660114    0.495223   -0.477780
     16          8           0        1.155162   -0.964011    1.134041
     17          1           0        1.676374    0.729088   -1.953505
     18          1           0        3.987342    0.896402   -1.431167
     19          1           0        4.531056    0.100045    0.033314
     20          6           0        2.210787   -1.222097    0.599131
     21          1           0        1.032257   -0.753997   -2.005680
     22          7           0        1.424207   -0.063034   -1.380084
     23          6           0        2.625737   -0.603006   -0.722454
     24          1           0        3.844340   -2.214350    0.681177
     25          8           0        3.052267   -2.035490    1.193102
     26          1           0        3.066022   -1.379818   -1.341583
     27         29           0       -0.061123    0.445054   -0.095453
     28         17           0        0.488222    2.648909    0.099741
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7632389      0.3682096      0.2926498
 Leave Link  202 at Thu Jul  1 23:39:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.9954621707 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2177
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    290.336 Ang**2
 GePol: Cavity volume                                =    303.673 Ang**3
 Leave Link  301 at Thu Jul  1 23:39:53 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.33D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 23:39:55 2021, MaxMem=  4294967296 cpu:        30.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 23:39:55 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000523    0.000039   -0.000217 Ang=  -0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Thu Jul  1 23:40:11 2021, MaxMem=  4294967296 cpu:       215.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14217987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2171.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.52D-15 for   1704    739.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2171.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.60D-12 for   1739   1704.
 E= -2747.58999190737    
 DIIS: error= 3.25D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58999190737     IErMin= 1 ErrMin= 3.25D-04
 ErrMax= 3.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=3.18D-04 MaxDP=3.04D-02              OVMax= 6.30D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  9.98D-01
 E= -2747.59000499926     Delta-E=       -0.000013091892 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59000499926     IErMin= 2 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 1.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-01 0.103D+01
 Coeff:     -0.264D-01 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=4.78D-03 DE=-1.31D-05 OVMax= 2.10D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.16D-05    CP:  9.97D-01  1.07D+00
 E= -2747.59000553026     Delta-E=       -0.000000530995 Rises=F Damp=F
 DIIS: error= 4.11D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59000553026     IErMin= 3 ErrMin= 4.11D-06
 ErrMax= 4.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 9.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.778D-02 0.118D+00 0.890D+00
 Coeff:     -0.778D-02 0.118D+00 0.890D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=1.54D-03 DE=-5.31D-07 OVMax= 7.79D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.71D-06    CP:  9.97D-01  1.09D+00  1.27D+00
 E= -2747.59000557776     Delta-E=       -0.000000047501 Rises=F Damp=F
 DIIS: error= 4.56D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59000557776     IErMin= 3 ErrMin= 4.11D-06
 ErrMax= 4.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-03-0.126D+00 0.532D+00 0.594D+00
 Coeff:      0.342D-03-0.126D+00 0.532D+00 0.594D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.91D-06 MaxDP=8.02D-04 DE=-4.75D-08 OVMax= 6.15D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.17D-06    CP:  9.97D-01  1.08D+00  1.34D+00  4.77D-01
 E= -2747.59000561598     Delta-E=       -0.000000038215 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59000561598     IErMin= 5 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.568D-03-0.581D-01 0.162D+00 0.236D+00 0.660D+00
 Coeff:      0.568D-03-0.581D-01 0.162D+00 0.236D+00 0.660D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=2.83D-04 DE=-3.82D-08 OVMax= 3.91D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.97D-01  1.09D+00  1.37D+00  5.87D-01  1.19D+00
 E= -2747.59000562788     Delta-E=       -0.000000011901 Rises=F Damp=F
 DIIS: error= 3.11D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59000562788     IErMin= 5 ErrMin= 3.00D-06
 ErrMax= 3.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 1.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-05 0.500D-01-0.240D+00-0.247D+00 0.222D+00 0.122D+01
 Coeff:     -0.814D-05 0.500D-01-0.240D+00-0.247D+00 0.222D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.73D-06 MaxDP=5.13D-04 DE=-1.19D-08 OVMax= 8.45D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.97D-01  1.09D+00  1.38D+00  4.10D-01  2.16D+00
                    CP:  2.28D+00
 E= -2747.59000564868     Delta-E=       -0.000000020807 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59000564868     IErMin= 7 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 8.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-03 0.559D-01-0.195D+00-0.234D+00-0.302D+00 0.470D+00
 Coeff-Com:  0.121D+01
 Coeff:     -0.357D-03 0.559D-01-0.195D+00-0.234D+00-0.302D+00 0.470D+00
 Coeff:      0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=5.85D-04 DE=-2.08D-08 OVMax= 1.01D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.97D-01  1.10D+00  1.40D+00  3.65D-01  3.00D+00
                    CP:  3.00D+00  2.04D+00
 E= -2747.59000566879     Delta-E=       -0.000000020107 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59000566879     IErMin= 8 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 5.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-03-0.222D-01 0.150D+00 0.146D+00-0.437D+00-0.112D+01
 Coeff-Com:  0.691D+00 0.159D+01
 Coeff:     -0.215D-03-0.222D-01 0.150D+00 0.146D+00-0.437D+00-0.112D+01
 Coeff:      0.691D+00 0.159D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.84D-06 MaxDP=1.03D-03 DE=-2.01D-08 OVMax= 1.71D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.60D-06    CP:  9.97D-01  1.12D+00  1.42D+00  2.04D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59000569143     Delta-E=       -0.000000022639 Rises=F Damp=F
 DIIS: error= 9.78D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59000569143     IErMin= 9 ErrMin= 9.78D-07
 ErrMax= 9.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 3.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.498D-01 0.202D+00 0.233D+00-0.670D-02-0.854D+00
 Coeff-Com: -0.511D+00 0.775D+00 0.121D+01
 Coeff:      0.144D-03-0.498D-01 0.202D+00 0.233D+00-0.670D-02-0.854D+00
 Coeff:     -0.511D+00 0.775D+00 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.42D-06 MaxDP=9.03D-04 DE=-2.26D-08 OVMax= 1.37D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  9.97D-01  1.13D+00  1.44D+00  1.07D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2747.59000569925     Delta-E=       -0.000000007823 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59000569925     IErMin=10 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.868D-04-0.121D-01 0.360D-01 0.482D-01 0.761D-01-0.614D-01
 Coeff-Com: -0.297D+00-0.385D-01 0.380D+00 0.870D+00
 Coeff:      0.868D-04-0.121D-01 0.360D-01 0.482D-01 0.761D-01-0.614D-01
 Coeff:     -0.297D+00-0.385D-01 0.380D+00 0.870D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.65D-04 DE=-7.82D-09 OVMax= 2.67D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  9.97D-01  1.13D+00  1.45D+00  9.47D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.19D+00
 E= -2747.59000569960     Delta-E=       -0.000000000349 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59000569960     IErMin=11 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.423D-02-0.196D-01-0.204D-01 0.110D-01 0.104D+00
 Coeff-Com:  0.580D-02-0.998D-01-0.930D-01 0.159D+00 0.949D+00
 Coeff:     -0.237D-05 0.423D-02-0.196D-01-0.204D-01 0.110D-01 0.104D+00
 Coeff:      0.580D-02-0.998D-01-0.930D-01 0.159D+00 0.949D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=3.91D-05 DE=-3.49D-10 OVMax= 5.94D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.03D-08    CP:  9.97D-01  1.13D+00  1.45D+00  1.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.21D+00
                    CP:  1.39D+00
 E= -2747.59000569963     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59000569963     IErMin=12 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 2.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.305D-02-0.112D-01-0.130D-01-0.791D-02 0.422D-01
 Coeff-Com:  0.417D-01-0.235D-01-0.834D-01-0.718D-01 0.294D+00 0.830D+00
 Coeff:     -0.129D-04 0.305D-02-0.112D-01-0.130D-01-0.791D-02 0.422D-01
 Coeff:      0.417D-01-0.235D-01-0.834D-01-0.718D-01 0.294D+00 0.830D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.99D-08 MaxDP=1.03D-05 DE=-2.64D-11 OVMax= 3.04D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  9.97D-01  1.13D+00  1.46D+00  1.09D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.22D+00
                    CP:  1.44D+00  1.39D+00
 E= -2747.59000569966     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59000569966     IErMin=13 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-05-0.467D-02 0.215D-01 0.226D-01-0.115D-01-0.114D+00
 Coeff-Com: -0.765D-02 0.110D+00 0.101D+00-0.168D+00-0.103D+01-0.511D-01
 Coeff-Com:  0.213D+01
 Coeff:      0.332D-05-0.467D-02 0.215D-01 0.226D-01-0.115D-01-0.114D+00
 Coeff:     -0.765D-02 0.110D+00 0.101D+00-0.168D+00-0.103D+01-0.511D-01
 Coeff:      0.213D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=2.15D-05 DE=-2.73D-11 OVMax= 8.42D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  9.97D-01  1.13D+00  1.46D+00  1.18D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.22D+00
                    CP:  1.42D+00  2.47D+00  3.00D+00
 E= -2747.59000569972     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 7.31D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59000569972     IErMin=14 ErrMin= 7.31D-08
 ErrMax= 7.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04-0.387D-02 0.155D-01 0.170D-01 0.468D-02-0.696D-01
 Coeff-Com: -0.331D-01 0.481D-01 0.969D-01 0.515D-02-0.545D+00-0.691D+00
 Coeff-Com:  0.670D+00 0.149D+01
 Coeff:      0.113D-04-0.387D-02 0.155D-01 0.170D-01 0.468D-02-0.696D-01
 Coeff:     -0.331D-01 0.481D-01 0.969D-01 0.515D-02-0.545D+00-0.691D+00
 Coeff:      0.670D+00 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=2.91D-05 DE=-6.46D-11 OVMax= 9.10D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.22D-08    CP:  9.97D-01  1.13D+00  1.46D+00  1.28D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.22D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  2.60D+00
 E= -2747.59000569977     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 2.74D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59000569977     IErMin=15 ErrMin= 2.74D-08
 ErrMax= 2.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 5.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-05-0.308D-03 0.154D-03 0.296D-03 0.866D-02 0.473D-02
 Coeff-Com: -0.131D-01-0.196D-01 0.148D-01 0.699D-01 0.111D+00-0.374D+00
 Coeff-Com: -0.488D+00 0.857D+00 0.828D+00
 Coeff:      0.520D-05-0.308D-03 0.154D-03 0.296D-03 0.866D-02 0.473D-02
 Coeff:     -0.131D-01-0.196D-01 0.148D-01 0.699D-01 0.111D+00-0.374D+00
 Coeff:     -0.488D+00 0.857D+00 0.828D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.32D-08 MaxDP=1.22D-05 DE=-4.55D-11 OVMax= 4.29D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  9.97D-01  1.13D+00  1.46D+00  1.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.22D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2747.59000569973     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 9.62D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.59000569977     IErMin=16 ErrMin= 9.62D-09
 ErrMax= 9.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-05 0.104D-02-0.440D-02-0.508D-02 0.247D-02 0.193D-01
 Coeff-Com:  0.808D-02-0.217D-01-0.222D-01 0.188D-01 0.190D+00 0.880D-01
 Coeff-Com: -0.338D+00-0.170D+00 0.240D+00 0.994D+00
 Coeff:     -0.177D-05 0.104D-02-0.440D-02-0.508D-02 0.247D-02 0.193D-01
 Coeff:      0.808D-02-0.217D-01-0.222D-01 0.188D-01 0.190D+00 0.880D-01
 Coeff:     -0.338D+00-0.170D+00 0.240D+00 0.994D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.23D-06 DE= 3.09D-11 OVMax= 1.53D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  9.97D-01  1.13D+00  1.46D+00  1.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.22D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.55D+00
 E= -2747.59000569978     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 7.24D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59000569978     IErMin=17 ErrMin= 7.24D-09
 ErrMax= 7.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 3.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.860D-06 0.221D-03-0.800D-03-0.102D-02-0.143D-03 0.221D-02
 Coeff-Com:  0.378D-02-0.240D-02-0.529D-02-0.444D-02 0.233D-01 0.536D-01
 Coeff-Com: -0.954D-02-0.117D+00-0.489D-01 0.165D+00 0.941D+00
 Coeff:     -0.860D-06 0.221D-03-0.800D-03-0.102D-02-0.143D-03 0.221D-02
 Coeff:      0.378D-02-0.240D-02-0.529D-02-0.444D-02 0.233D-01 0.536D-01
 Coeff:     -0.954D-02-0.117D+00-0.489D-01 0.165D+00 0.941D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.40D-09 MaxDP=6.77D-07 DE=-4.09D-11 OVMax= 3.32D-07

 Error on total polarization charges =  0.01360
 SCF Done:  E(UBHandHLYP) =  -2747.59000570     A.U. after   17 cycles
            NFock= 17  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739163672612D+03 PE=-9.667314504716D+03 EE= 2.600565364233D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 23:43:48 2021, MaxMem=  4294967296 cpu:      3040.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21586432D+03


 **** Warning!!: The largest beta MO coefficient is  0.21269570D+03

 Leave Link  801 at Thu Jul  1 23:43:48 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 23:43:51 2021, MaxMem=  4294967296 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 23:43:51 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 23:49:31 2021, MaxMem=  4294967296 cpu:      4625.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.67D+00 6.95D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-01 2.01D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-03 7.12D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-05 5.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-07 3.86D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-09 4.19D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-11 3.60D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-13 2.56D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-15 3.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 00:11:16 2021, MaxMem=  4294967296 cpu:     18563.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Fri Jul  2 00:11:34 2021, MaxMem=  4294967296 cpu:       246.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 00:11:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 00:15:40 2021, MaxMem=  4294967296 cpu:      3486.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.27459670D+00-2.88594517D+00-5.86833119D-01
 Polarizability= 1.74833411D+02 1.66282936D+00 1.56168740D+02
                -7.99146871D+00 1.45128218D+00 1.34249088D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001756   -0.000005005   -0.000000553
      2        6          -0.000000058   -0.000008413    0.000010203
      3        6          -0.000000223   -0.000010978    0.000012058
      4        1           0.000000458   -0.000012375    0.000011069
      5        1          -0.000003632   -0.000009154    0.000016027
      6        1           0.000001459   -0.000010357    0.000011921
      7        7          -0.000005403   -0.000001591    0.000009492
      8        1          -0.000003032   -0.000002332    0.000008245
      9        1          -0.000006771    0.000004519    0.000005537
     10        1          -0.000006029   -0.000002218    0.000011374
     11        8           0.000005298   -0.000006351    0.000001653
     12        1           0.000003554   -0.000005896    0.000002185
     13        8           0.000004536   -0.000004147   -0.000004042
     14        1          -0.000002166    0.000007288   -0.000002842
     15        6          -0.000000694    0.000008457   -0.000007606
     16        8          -0.000003491    0.000008390   -0.000003181
     17        1           0.000005938   -0.000004327   -0.000003890
     18        1           0.000002669    0.000003404   -0.000008691
     19        1          -0.000002035    0.000012877   -0.000008439
     20        6          -0.000001857    0.000007716   -0.000008060
     21        1           0.000006479   -0.000002323   -0.000008140
     22        7           0.000005642    0.000002719   -0.000004267
     23        6           0.000003397    0.000002632   -0.000010108
     24        1          -0.000001067    0.000009547   -0.000017194
     25        8          -0.000002891    0.000015012   -0.000011721
     26        1           0.000004982    0.000004789   -0.000013888
     27       29          -0.000000308    0.000001460    0.000002167
     28       17          -0.000006512   -0.000003343    0.000010689
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017194 RMS     0.000007144
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 00:15:40 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000008213 RMS     0.000002083
 Search for a local minimum.
 Step number   8 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20830D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.07D-06 DEPred=-1.97D-07 R= 5.45D+00
 TightC=F SS=  1.41D+00  RLast= 1.08D-02 DXNew= 2.3384D-01 3.2312D-02
 Trust test= 5.45D+00 RLast= 1.08D-02 DXMaxT set to 1.39D-01
 ITU=  1 -1  1  1  0  0 -1  0
     Eigenvalues ---    0.00154   0.00206   0.00255   0.00280   0.00311
     Eigenvalues ---    0.00581   0.00845   0.01263   0.01316   0.02214
     Eigenvalues ---    0.02574   0.03316   0.03773   0.03901   0.04390
     Eigenvalues ---    0.04547   0.04620   0.04779   0.04795   0.04924
     Eigenvalues ---    0.04947   0.05105   0.05288   0.05626   0.05716
     Eigenvalues ---    0.05797   0.05822   0.07349   0.07995   0.08627
     Eigenvalues ---    0.09184   0.09820   0.10435   0.10927   0.13182
     Eigenvalues ---    0.13345   0.13372   0.14299   0.14805   0.15090
     Eigenvalues ---    0.16209   0.16352   0.16581   0.17214   0.17784
     Eigenvalues ---    0.18100   0.20108   0.20796   0.24648   0.24869
     Eigenvalues ---    0.25387   0.25770   0.30094   0.30948   0.32992
     Eigenvalues ---    0.34404   0.35866   0.36197   0.36321   0.36347
     Eigenvalues ---    0.36440   0.36458   0.36956   0.37047   0.37072
     Eigenvalues ---    0.41234   0.47264   0.47404   0.47826   0.47854
     Eigenvalues ---    0.48805   0.53077   0.55520   0.55606   0.72608
     Eigenvalues ---    0.87385   0.90416   1.20022
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-3.29108080D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.22D-05 SmlDif=  1.00D-05
 RMS Error=  0.2009529268D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.80256    0.22821   -0.04333    0.00967    0.00289
 Iteration  1 RMS(Cart)=  0.00066986 RMS(Int)=  0.00000021
 Iteration  2 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 4.62D-03 DCOld= 1.00D+10 DXMaxT= 1.39D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86200   0.00000  -0.00001   0.00000  -0.00001   2.86199
    R2        2.46409   0.00000  -0.00002   0.00000  -0.00002   2.46408
    R3        2.30148   0.00000   0.00001   0.00000   0.00001   2.30150
    R4        2.88942   0.00000   0.00001   0.00000   0.00001   2.88943
    R5        2.77921   0.00000   0.00000   0.00000   0.00000   2.77921
    R6        2.05254   0.00000   0.00000   0.00000   0.00000   2.05254
    R7        2.05133   0.00000   0.00000   0.00000   0.00000   2.05133
    R8        2.04972   0.00000   0.00000   0.00000   0.00000   2.04972
    R9        2.04882   0.00000   0.00000   0.00000   0.00000   2.04882
   R10        1.91155   0.00000   0.00000   0.00000   0.00000   1.91155
   R11        1.90840   0.00000   0.00000   0.00000   0.00000   1.90840
   R12        3.83591   0.00000   0.00004   0.00001   0.00005   3.83596
   R13        1.81474   0.00000   0.00000   0.00000   0.00000   1.81474
   R14        2.04995   0.00000  -0.00001   0.00000  -0.00001   2.04995
   R15        2.05013   0.00000   0.00000   0.00000   0.00000   2.05013
   R16        2.04922   0.00000   0.00000   0.00000   0.00000   2.04922
   R17        2.88820   0.00000  -0.00001   0.00000  -0.00001   2.88819
   R18        2.28890   0.00000  -0.00002   0.00000  -0.00001   2.28888
   R19        1.90840   0.00000   0.00000   0.00000   0.00000   1.90840
   R20        2.86718   0.00000   0.00000   0.00000   0.00001   2.86719
   R21        2.48015   0.00000   0.00002   0.00000   0.00002   2.48018
   R22        1.91080   0.00000   0.00000   0.00000   0.00000   1.91079
   R23        2.78228   0.00000   0.00000   0.00000   0.00000   2.78228
   R24        3.83323   0.00000   0.00000   0.00001   0.00000   3.83323
   R25        2.05330   0.00000   0.00000   0.00000   0.00000   2.05330
   R26        1.81398   0.00000   0.00000   0.00000   0.00000   1.81398
   R27        4.30794   0.00000   0.00005  -0.00002   0.00003   4.30797
    A1        2.08743   0.00000   0.00003   0.00001   0.00005   2.08747
    A2        2.11741   0.00000  -0.00003  -0.00001  -0.00004   2.11737
    A3        2.07787   0.00000   0.00000  -0.00001  -0.00001   2.07786
    A4        1.91911   0.00000  -0.00005   0.00000  -0.00005   1.91905
    A5        1.86969   0.00000  -0.00004   0.00000  -0.00004   1.86965
    A6        1.90088   0.00000   0.00004   0.00001   0.00006   1.90094
    A7        1.93858   0.00000   0.00002  -0.00001   0.00001   1.93859
    A8        1.90928   0.00000   0.00001  -0.00001   0.00000   1.90928
    A9        1.92569   0.00000   0.00003   0.00000   0.00003   1.92571
   A10        1.93893   0.00000   0.00000   0.00000   0.00001   1.93894
   A11        1.90230   0.00000   0.00001   0.00000   0.00000   1.90231
   A12        1.94025   0.00000  -0.00002   0.00000  -0.00002   1.94024
   A13        1.90198   0.00000   0.00000   0.00000   0.00001   1.90199
   A14        1.89626   0.00000   0.00000   0.00000   0.00000   1.89626
   A15        1.88293   0.00000   0.00001   0.00000   0.00000   1.88293
   A16        1.92573   0.00000   0.00000   0.00001   0.00000   1.92574
   A17        1.93027   0.00000   0.00002   0.00000   0.00002   1.93029
   A18        1.96709   0.00000  -0.00004   0.00001  -0.00003   1.96706
   A19        1.85474   0.00000  -0.00001   0.00000  -0.00001   1.85473
   A20        1.85557   0.00000   0.00004  -0.00001   0.00003   1.85560
   A21        1.92573   0.00000   0.00000   0.00000   0.00000   1.92573
   A22        1.98944   0.00000  -0.00001   0.00002   0.00001   1.98945
   A23        1.90240   0.00000   0.00001   0.00000   0.00001   1.90241
   A24        1.90225   0.00000   0.00001   0.00001   0.00002   1.90226
   A25        1.93345   0.00000  -0.00002   0.00001  -0.00001   1.93345
   A26        1.88252   0.00000  -0.00001  -0.00001  -0.00002   1.88250
   A27        1.90622   0.00000   0.00002  -0.00001   0.00001   1.90623
   A28        1.93602   0.00000   0.00000  -0.00001  -0.00001   1.93601
   A29        2.13659   0.00000   0.00005   0.00001   0.00006   2.13665
   A30        2.08401   0.00000   0.00001  -0.00001   0.00000   2.08401
   A31        2.06206  -0.00001  -0.00006   0.00001  -0.00005   2.06201
   A32        1.85614   0.00000   0.00000   0.00000   0.00000   1.85614
   A33        1.91507   0.00000   0.00000   0.00000   0.00000   1.91507
   A34        1.92407   0.00000  -0.00006   0.00003  -0.00002   1.92404
   A35        1.91991   0.00000   0.00001  -0.00001  -0.00001   1.91991
   A36        1.85370   0.00000   0.00000  -0.00004  -0.00005   1.85366
   A37        1.98948   0.00000   0.00005   0.00002   0.00007   1.98955
   A38        1.91649   0.00000   0.00002   0.00003   0.00005   1.91654
   A39        1.93937   0.00000   0.00002   0.00002   0.00004   1.93940
   A40        1.90784   0.00000  -0.00002   0.00000  -0.00002   1.90782
   A41        1.89180   0.00000   0.00005   0.00000   0.00005   1.89185
   A42        1.89171   0.00000  -0.00005  -0.00003  -0.00008   1.89162
   A43        1.91598   0.00000  -0.00002  -0.00002  -0.00003   1.91595
   A44        1.98578  -0.00001  -0.00001   0.00001   0.00000   1.98578
   A45        1.67838   0.00000  -0.00008   0.00001  -0.00007   1.67831
   A46        1.69101   0.00000  -0.00005   0.00005   0.00000   1.69101
   A47        3.36939   0.00000  -0.00013   0.00006  -0.00007   3.36932
   A48        3.11541   0.00001   0.00022  -0.00006   0.00016   3.11557
    D1       -1.33140   0.00000  -0.00025  -0.00002  -0.00027  -1.33167
    D2        2.84331   0.00000  -0.00022  -0.00001  -0.00023   2.84308
    D3        0.76051   0.00000  -0.00025  -0.00002  -0.00027   0.76024
    D4        1.77639   0.00000  -0.00029  -0.00002  -0.00030   1.77609
    D5       -0.33208   0.00000  -0.00025  -0.00001  -0.00026  -0.33234
    D6       -2.41489   0.00000  -0.00028  -0.00001  -0.00030  -2.41518
    D7       -0.08761   0.00000  -0.00006  -0.00001  -0.00007  -0.08769
    D8        3.08701   0.00000  -0.00003  -0.00001  -0.00004   3.08697
    D9       -1.06953   0.00000   0.00002   0.00004   0.00006  -1.06947
   D10        3.11770   0.00000   0.00001   0.00004   0.00005   3.11775
   D11        1.04446   0.00000   0.00001   0.00004   0.00005   1.04451
   D12        0.99695   0.00000  -0.00005   0.00003  -0.00002   0.99694
   D13       -1.09900   0.00000  -0.00006   0.00003  -0.00003  -1.09903
   D14        3.11095   0.00000  -0.00007   0.00004  -0.00003   3.11092
   D15        3.12686   0.00000   0.00000   0.00003   0.00003   3.12689
   D16        1.03091   0.00000  -0.00001   0.00002   0.00001   1.03092
   D17       -1.04233   0.00000  -0.00002   0.00003   0.00001  -1.04232
   D18       -1.65711   0.00000   0.00007   0.00001   0.00008  -1.65703
   D19        2.57902   0.00000   0.00007   0.00001   0.00008   2.57910
   D20        0.41421   0.00000   0.00008   0.00000   0.00009   0.41429
   D21        2.52999   0.00000   0.00015   0.00002   0.00016   2.53015
   D22        0.48294   0.00000   0.00015   0.00002   0.00016   0.48310
   D23       -1.68188   0.00000   0.00016   0.00001   0.00018  -1.68170
   D24        0.40966   0.00000   0.00011   0.00002   0.00013   0.40979
   D25       -1.63739   0.00000   0.00011   0.00002   0.00013  -1.63726
   D26        2.48097   0.00000   0.00013   0.00002   0.00015   2.48112
   D27        2.33465   0.00000   0.00111  -0.00009   0.00102   2.33567
   D28       -1.83669   0.00000   0.00111  -0.00009   0.00102  -1.83567
   D29        0.16733   0.00000   0.00111  -0.00009   0.00102   0.16835
   D30       -1.09587   0.00000  -0.00016   0.00015  -0.00001  -1.09588
   D31        0.99691   0.00000  -0.00007   0.00018   0.00011   0.99701
   D32        3.11420   0.00000  -0.00009   0.00017   0.00007   3.11427
   D33        3.09172   0.00000  -0.00017   0.00014  -0.00002   3.09170
   D34       -1.09868   0.00000  -0.00008   0.00017   0.00009  -1.09859
   D35        1.01861   0.00000  -0.00010   0.00016   0.00006   1.01867
   D36        1.01910   0.00000  -0.00016   0.00016   0.00000   1.01910
   D37        3.11188   0.00000  -0.00008   0.00019   0.00012   3.11200
   D38       -1.05401   0.00000  -0.00010   0.00018   0.00008  -1.05393
   D39        1.80508   0.00000   0.00042   0.00024   0.00066   1.80574
   D40       -0.31644   0.00000   0.00035   0.00020   0.00056  -0.31588
   D41       -2.39508   0.00000   0.00037   0.00024   0.00061  -2.39446
   D42       -1.30127   0.00000   0.00039   0.00021   0.00060  -1.30068
   D43        2.86039   0.00000   0.00032   0.00017   0.00049   2.86088
   D44        0.78175   0.00000   0.00034   0.00021   0.00055   0.78230
   D45        3.09637   0.00000   0.00018  -0.00004   0.00015   3.09652
   D46       -0.07936   0.00000   0.00021  -0.00001   0.00021  -0.07915
   D47        0.51706   0.00000  -0.00027  -0.00007  -0.00034   0.51672
   D48        2.62446   0.00000  -0.00020  -0.00002  -0.00023   2.62423
   D49       -1.59546   0.00000  -0.00024  -0.00007  -0.00031  -1.59577
   D50        2.55322   0.00000  -0.00026  -0.00008  -0.00034   2.55288
   D51       -1.62257   0.00000  -0.00020  -0.00003  -0.00023  -1.62279
   D52        0.44071   0.00000  -0.00024  -0.00008  -0.00032   0.44039
   D53       -1.65035   0.00000  -0.00023  -0.00013  -0.00036  -1.65071
   D54        0.45705   0.00000  -0.00017  -0.00008  -0.00025   0.45681
   D55        2.52032   0.00000  -0.00020  -0.00013  -0.00033   2.51999
   D56       -0.51352   0.00000  -0.00078  -0.00017  -0.00095  -0.51448
   D57       -2.51735   0.00000  -0.00076  -0.00016  -0.00092  -2.51827
   D58        1.64904  -0.00001  -0.00079  -0.00013  -0.00092   1.64812
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004619     0.001800     NO 
 RMS     Displacement     0.000670     0.001200     YES
 Predicted change in Energy=-2.286623D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 00:15:46 2021, MaxMem=  4294967296 cpu:        68.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.277768    1.122271   -0.077516
      2          6           0        2.835987   -0.191182    0.429385
      3          6           0        3.773945   -0.797279   -0.615020
      4          1           0        3.246044   -1.004990   -1.540507
      5          1           0        4.183069   -1.723764   -0.226765
      6          1           0        4.602404   -0.131868   -0.830305
      7          7           0        1.690970   -1.076834    0.689197
      8          1           0        3.387752   -0.008562    1.346961
      9          1           0        1.420565   -1.025467    1.662579
     10          1           0        1.940099   -2.039918    0.515233
     11          8           0        3.029290    2.187812   -0.068666
     12          1           0        3.886319    2.057668    0.344591
     13          8           0        1.148691    1.198600   -0.527669
     14          1           0       -3.218462   -1.560584   -0.380207
     15          6           0       -3.689842   -0.602965   -0.573926
     16          8           0       -1.114500    0.172118    1.368069
     17          1           0       -1.795536   -0.140567   -2.111859
     18          1           0       -4.067888   -0.594646   -1.590775
     19          1           0       -4.534280   -0.483392    0.095814
     20          6           0       -2.204607    0.583571    1.037253
     21          1           0       -1.178885    1.259786   -1.586598
     22          7           0       -1.521416    0.359686   -1.278515
     23          6           0       -2.689122    0.539032   -0.399869
     24          1           0       -3.845821    1.391863    1.596640
     25          8           0       -3.021344    1.051841    1.951690
     26          1           0       -3.177922    1.482705   -0.626074
     27         29           0        0.046836   -0.567997   -0.387096
     28         17           0       -0.456494   -2.681146   -1.078605
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514501   0.000000
     3  C    2.492414   1.529020   0.000000
     4  H    2.757379   2.170462   1.085518   0.000000
     5  H    3.428171   2.143355   1.084664   1.766513   0.000000
     6  H    2.746541   2.170385   1.084189   1.762510   1.753349
     7  N    2.401717   1.470696   2.473443   2.719375   2.732776
     8  H    2.130723   1.086158   2.149555   3.057845   2.459890
     9  H    2.894047   2.054316   3.282974   3.686808   3.418869
    10  H    3.234936   2.056164   2.486888   2.646249   2.383574
    11  O    1.303933   2.438244   3.124706   3.522397   4.081253
    12  H    1.908029   2.483488   3.014001   3.652864   3.835848
    13  O    1.217900   2.386297   3.298958   3.206328   4.223529
    14  H    6.123551   6.259956   7.037864   6.591269   7.404919
    15  C    6.231792   6.615333   7.466429   7.014443   7.959864
    16  O    3.807886   4.076697   5.363699   5.372127   5.848256
    17  H    4.724947   5.283132   5.804388   5.146960   6.465586
    18  H    6.745747   7.204673   7.904904   7.325606   8.438822
    19  H    7.000871   7.383596   8.344484   7.967625   8.811058
    20  C    4.650225   5.135886   6.354513   6.235220   6.908251
    21  H    3.774214   4.721090   5.450322   4.971050   6.285003
    22  N    4.056814   4.712466   5.460737   4.965849   6.163448
    23  C    5.011395   5.634509   6.603276   6.237889   7.237210
    24  H    6.354040   6.965276   8.230712   8.116720   8.803125
    25  O    5.674789   6.178256   7.495546   7.463655   8.022046
    26  H    5.495032   6.331112   7.316208   6.949255   8.038972
    27  Cu   2.816008   2.930527   3.741104   3.428739   4.297665
    28  Cl   4.790026   4.394813   4.654082   4.090433   4.813289
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417353   0.000000
     8  H    2.496212   2.110196   0.000000
     9  H    4.139697   1.011548   2.236858   0.000000
    10  H    3.541045   1.009881   2.629425   1.617229   0.000000
    11  O    2.904428   3.608791   2.637528   3.988781   4.404654
    12  H    2.585967   3.842319   2.350026   4.162062   4.539505
    13  O    3.713471   2.636746   3.159885   3.133301   3.493132
    14  H    7.963025   5.047788   7.002424   5.097048   5.257597
    15  C    8.309573   5.547356   7.357680   5.594347   5.911627
    16  O    6.132557   3.145061   4.505926   2.819132   3.866654
    17  H    6.525036   4.569271   6.232763   5.037136   4.946122
    18  H    8.715873   6.212505   8.034945   6.394766   6.528398
    19  H    9.190227   6.281561   8.034265   6.181325   6.672051
    20  C    7.094718   4.248953   5.632141   4.015209   4.932929
    21  H    5.994330   4.344549   5.573926   4.747281   5.003379
    22  N    6.159846   4.031737   5.579307   4.384511   4.577960
    23  C    7.334967   4.793985   6.346626   4.857044   5.377553
    24  H    8.921005   6.129761   7.372117   5.795054   6.813474
    25  O    8.201354   5.322692   6.524313   4.912164   6.019826
    26  H    7.948713   5.655730   7.016039   5.716200   6.317087
    27  Cu   4.597809   2.029901   3.805474   2.509497   2.562263
    28  Cl   5.670355   3.211003   5.272978   3.711969   2.948754
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960321   0.000000
    13  O    2.173908   2.998907   0.000000
    14  H    7.292595   8.005935   5.167868   0.000000
    15  C    7.293178   8.082131   5.163252   1.084786   0.000000
    16  O    4.826824   5.441599   3.125624   3.238114   3.317300
    17  H    5.733667   6.568855   3.601597   2.653260   2.483434
    18  H    7.773598   8.605220   5.617706   1.766362   1.084882
    19  H    8.023090   8.799168   5.959361   1.765876   1.084401
    20  C    5.584830   6.304928   3.751246   2.763059   2.491925
    21  H    4.568817   5.479270   2.557867   3.683712   3.286373
    22  N    5.051209   5.895864   2.897761   2.715577   2.474916
    23  C    5.960571   6.789469   3.896174   2.165404   1.528363
    24  H    7.118562   7.861101   5.430947   3.608109   2.952122
    25  O    6.479386   7.163118   4.853654   3.507330   3.092573
    26  H    6.271950   7.153759   4.337047   3.053474   2.148209
    27  Cu   4.073194   4.708621   2.086794   3.412836   3.741509
    28  Cl   6.072678   6.583454   4.234687   3.061354   3.876607
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.559703   0.000000
    18  H    4.250315   2.375142   0.000000
    19  H    3.707185   3.534412   1.753420   0.000000
    20  C    1.211224   3.257088   3.430239   2.729852   0.000000
    21  H    3.149163   1.617759   3.432968   4.138581   2.897234
    22  N    2.684245   1.009880   2.737293   3.417149   2.424800
    23  C    2.395759   2.047257   2.145805   2.166947   1.517253
    24  H    3.000022   4.506105   3.762333   2.498607   1.913069
    25  O    2.179583   4.408728   4.044160   2.844326   1.312453
    26  H    3.154671   2.598762   2.457250   2.495269   2.126603
    27  Cu   2.230936   2.559657   4.287249   4.607275   2.902391
    28  Cl   3.815797   3.052080   4.202138   4.778884   4.265106
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011149   0.000000
    23  C    2.051494   1.472318   0.000000
    24  H    4.154876   3.838589   2.459943   0.000000
    25  O    3.994669   3.628097   2.429645   0.959915   0.000000
    26  H    2.229001   2.104961   1.086560   2.322671   2.618210
    27  Cu   2.506389   2.028458   2.951464   4.788427   4.184199
    28  Cl   4.038669   3.228109   3.976790   5.935814   5.449435
                   26         27         28
    26  H    0.000000
    27  Cu   3.829040   0.000000
    28  Cl   4.994859   2.279677   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.32D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.338658   -1.189627   -0.363079
      2          6           0       -2.819526   -0.187794    0.665906
      3          6           0       -3.783333    0.805652    0.016259
      4          1           0       -3.293890    1.363885   -0.775682
      5          1           0       -4.136356    1.500069    0.771015
      6          1           0       -4.646742    0.298628   -0.399573
      7          7           0       -1.629391    0.497268    1.192418
      8          1           0       -3.332196   -0.719518    1.462260
      9          1           0       -1.313642    0.049796    2.042889
     10          1           0       -1.848963    1.451514    1.439526
     11          8           0       -3.129885   -2.154525   -0.741460
     12          1           0       -3.959807   -2.190502   -0.259638
     13          8           0       -1.236937   -1.093748   -0.873273
     14          1           0        3.236634    1.297497    0.114644
     15          6           0        3.660143    0.494464   -0.479105
     16          8           0        1.155144   -0.963692    1.134352
     17          1           0        1.675857    0.728075   -1.954056
     18          1           0        3.987094    0.894962   -1.432873
     19          1           0        4.531189    0.099337    0.031853
     20          6           0        2.210749   -1.221833    0.599446
     21          1           0        1.031559   -0.754957   -2.005454
     22          7           0        1.423732   -0.063775   -1.380241
     23          6           0        2.625349   -0.603614   -0.722662
     24          1           0        3.844664   -2.213472    0.681955
     25          8           0        3.052566   -2.034595    1.193833
     26          1           0        3.065191   -1.380958   -1.341443
     27         29           0       -0.061330    0.445037   -0.095586
     28         17           0        0.489538    2.648477    0.100182
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7633547      0.3681745      0.2926469
 Leave Link  202 at Fri Jul  2 00:15:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.9946507361 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.87D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     142
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    290.340 Ang**2
 GePol: Cavity volume                                =    303.681 Ang**3
 Leave Link  301 at Fri Jul  2 00:15:46 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.32D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 00:15:48 2021, MaxMem=  4294967296 cpu:        38.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 00:15:49 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29445.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000156   -0.000012    0.000062 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Fri Jul  2 00:16:17 2021, MaxMem=  4294967296 cpu:       369.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2168.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.52D-15 for   1714    471.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2168.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.70D-12 for   1902   1866.
 E= -2747.59000454757    
 DIIS: error= 7.72D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59000454757     IErMin= 1 ErrMin= 7.72D-05
 ErrMax= 7.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 8.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=7.75D-05 MaxDP=7.21D-03              OVMax= 1.65D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.22D-05    CP:  1.00D+00
 E= -2747.59000546517     Delta-E=       -0.000000917601 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59000546517     IErMin= 2 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 8.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-01 0.103D+01
 Coeff:     -0.313D-01 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.43D-06 MaxDP=1.29D-03 DE=-9.18D-07 OVMax= 6.34D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.30D-06    CP:  1.00D+00  1.08D+00
 E= -2747.59000550291     Delta-E=       -0.000000037743 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59000550291     IErMin= 3 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 6.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-01 0.156D+00 0.855D+00
 Coeff:     -0.102D-01 0.156D+00 0.855D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.59D-06 MaxDP=3.91D-04 DE=-3.77D-08 OVMax= 1.98D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  1.00D+00  1.08D+00  1.30D+00
 E= -2747.59000550656     Delta-E=       -0.000000003655 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59000550656     IErMin= 3 ErrMin= 1.13D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-03-0.125D+00 0.510D+00 0.615D+00
 Coeff:      0.426D-03-0.125D+00 0.510D+00 0.615D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=2.07D-04 DE=-3.66D-09 OVMax= 1.87D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.28D-07    CP:  1.00D+00  1.08D+00  1.34D+00  4.77D-01
 E= -2747.59000550957     Delta-E=       -0.000000003001 Rises=F Damp=F
 DIIS: error= 9.55D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59000550957     IErMin= 5 ErrMin= 9.55D-07
 ErrMax= 9.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-03-0.555D-01 0.141D+00 0.227D+00 0.687D+00
 Coeff:      0.699D-03-0.555D-01 0.141D+00 0.227D+00 0.687D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.23D-07 MaxDP=8.43D-05 DE=-3.00D-09 OVMax= 1.15D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  1.00D+00  1.09D+00  1.38D+00  5.89D-01  1.21D+00
 E= -2747.59000551055     Delta-E=       -0.000000000986 Rises=F Damp=F
 DIIS: error= 9.73D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59000551055     IErMin= 5 ErrMin= 9.55D-07
 ErrMax= 9.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 1.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.533D-01-0.251D+00-0.278D+00 0.249D+00 0.123D+01
 Coeff:     -0.132D-04 0.533D-01-0.251D+00-0.278D+00 0.249D+00 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.54D-04 DE=-9.86D-10 OVMax= 2.48D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.04D-07    CP:  1.00D+00  1.09D+00  1.37D+00  3.94D-01  2.24D+00
                    CP:  2.29D+00
 E= -2747.59000551232     Delta-E=       -0.000000001770 Rises=F Damp=F
 DIIS: error= 7.88D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59000551232     IErMin= 7 ErrMin= 7.88D-07
 ErrMax= 7.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 7.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-03 0.627D-01-0.212D+00-0.273D+00-0.329D+00 0.552D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.486D-03 0.627D-01-0.212D+00-0.273D+00-0.329D+00 0.552D+00
 Coeff:      0.120D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.78D-04 DE=-1.77D-09 OVMax= 3.04D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.72D-07    CP:  1.00D+00  1.10D+00  1.37D+00  3.43D-01  3.00D+00
                    CP:  3.00D+00  2.05D+00
 E= -2747.59000551412     Delta-E=       -0.000000001798 Rises=F Damp=F
 DIIS: error= 5.92D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59000551412     IErMin= 8 ErrMin= 5.92D-07
 ErrMax= 5.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 4.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-03-0.210D-01 0.147D+00 0.153D+00-0.476D+00-0.104D+01
 Coeff-Com:  0.674D+00 0.156D+01
 Coeff:     -0.283D-03-0.210D-01 0.147D+00 0.153D+00-0.476D+00-0.104D+01
 Coeff:      0.674D+00 0.156D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=3.01D-04 DE=-1.80D-09 OVMax= 4.87D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.86D-07    CP:  1.00D+00  1.12D+00  1.37D+00  1.62D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59000551588     Delta-E=       -0.000000001758 Rises=F Damp=F
 DIIS: error= 2.62D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59000551588     IErMin= 9 ErrMin= 2.62D-07
 ErrMax= 2.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 3.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03-0.499D-01 0.196D+00 0.244D+00-0.865D-02-0.809D+00
 Coeff-Com: -0.477D+00 0.717D+00 0.119D+01
 Coeff:      0.185D-03-0.499D-01 0.196D+00 0.244D+00-0.865D-02-0.809D+00
 Coeff:     -0.477D+00 0.717D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=2.50D-04 DE=-1.76D-09 OVMax= 3.62D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.99D-07    CP:  1.00D+00  1.13D+00  1.37D+00  7.47D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2747.59000551637     Delta-E=       -0.000000000496 Rises=F Damp=F
 DIIS: error= 7.19D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59000551637     IErMin=10 ErrMin= 7.19D-08
 ErrMax= 7.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 9.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.119D-01 0.338D-01 0.480D-01 0.801D-01-0.660D-01
 Coeff-Com: -0.265D+00-0.477D-01 0.356D+00 0.873D+00
 Coeff:      0.107D-03-0.119D-01 0.338D-01 0.480D-01 0.801D-01-0.660D-01
 Coeff:     -0.265D+00-0.477D-01 0.356D+00 0.873D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=4.13D-05 DE=-4.96D-10 OVMax= 6.63D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  1.00D+00  1.14D+00  1.38D+00  6.09D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00  1.18D+00
 E= -2747.59000551640     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 4.16D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59000551640     IErMin=11 ErrMin= 4.16D-08
 ErrMax= 4.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-05 0.461D-02-0.203D-01-0.236D-01 0.128D-01 0.100D+00
 Coeff-Com:  0.132D-01-0.994D-01-0.100D+00 0.153D+00 0.960D+00
 Coeff:     -0.560D-05 0.461D-02-0.203D-01-0.236D-01 0.128D-01 0.100D+00
 Coeff:      0.132D-01-0.994D-01-0.100D+00 0.153D+00 0.960D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.23D-08 MaxDP=9.49D-06 DE=-2.73D-11 OVMax= 1.57D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.14D+00  1.38D+00  7.06D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.20D+00
                    CP:  1.37D+00
 E= -2747.59000551644     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 4.13D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59000551644     IErMin=12 ErrMin= 4.13D-08
 ErrMax= 4.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 2.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-04 0.298D-02-0.101D-01-0.129D-01-0.971D-02 0.337D-01
 Coeff-Com:  0.430D-01-0.131D-01-0.793D-01-0.103D+00 0.221D+00 0.927D+00
 Coeff:     -0.180D-04 0.298D-02-0.101D-01-0.129D-01-0.971D-02 0.337D-01
 Coeff:      0.430D-01-0.131D-01-0.793D-01-0.103D+00 0.221D+00 0.927D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=3.83D-06 DE=-4.37D-11 OVMax= 9.75D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.31D-09    CP:  1.00D+00  1.14D+00  1.38D+00  7.49D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.21D+00
                    CP:  1.40D+00  1.52D+00
 E= -2747.59000551648     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59000551648     IErMin=13 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-05-0.580D-02 0.260D-01 0.301D-01-0.174D-01-0.133D+00
 Coeff-Com: -0.110D-01 0.133D+00 0.123D+00-0.224D+00-0.128D+01 0.125D+00
 Coeff-Com:  0.223D+01
 Coeff:      0.514D-05-0.580D-02 0.260D-01 0.301D-01-0.174D-01-0.133D+00
 Coeff:     -0.110D-01 0.133D+00 0.123D+00-0.224D+00-0.128D+01 0.125D+00
 Coeff:      0.223D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.90D-08 MaxDP=8.81D-06 DE=-3.73D-11 OVMax= 2.90D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.14D+00  1.39D+00  8.59D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.22D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00
 E= -2747.59000551646     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.59000551648     IErMin=14 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04-0.420D-02 0.162D-01 0.197D-01 0.343D-02-0.706D-01
 Coeff-Com: -0.334D-01 0.500D-01 0.100D+00-0.119D-02-0.584D+00-0.647D+00
 Coeff-Com:  0.771D+00 0.138D+01
 Coeff:      0.153D-04-0.420D-02 0.162D-01 0.197D-01 0.343D-02-0.706D-01
 Coeff:     -0.334D-01 0.500D-01 0.100D+00-0.119D-02-0.584D+00-0.647D+00
 Coeff:      0.771D+00 0.138D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.64D-08 MaxDP=9.29D-06 DE= 1.82D-11 OVMax= 2.69D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.51D-08    CP:  1.00D+00  1.14D+00  1.39D+00  9.62D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.23D+00
                    CP:  1.30D+00  3.00D+00  3.00D+00  2.69D+00
 E= -2747.59000551643     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 5.85D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.59000551648     IErMin=15 ErrMin= 5.85D-09
 ErrMax= 5.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 4.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-05-0.553D-03 0.111D-02 0.165D-02 0.779D-02-0.465D-03
 Coeff-Com: -0.131D-01-0.137D-01 0.181D-01 0.640D-01 0.614D-01-0.383D+00
 Coeff-Com: -0.241D+00 0.739D+00 0.759D+00
 Coeff:      0.677D-05-0.553D-03 0.111D-02 0.165D-02 0.779D-02-0.465D-03
 Coeff:     -0.131D-01-0.137D-01 0.181D-01 0.640D-01 0.614D-01-0.383D+00
 Coeff:     -0.241D+00 0.739D+00 0.759D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=3.27D-06 DE= 3.00D-11 OVMax= 9.28D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.48D-09    CP:  1.00D+00  1.14D+00  1.39D+00  9.95D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.23D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2747.59000551647     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.26D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.59000551648     IErMin=16 ErrMin= 2.26D-09
 ErrMax= 2.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-14 BMatP= 1.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.932D-03-0.387D-02-0.475D-02 0.238D-02 0.167D-01
 Coeff-Com:  0.629D-02-0.188D-01-0.194D-01 0.203D-01 0.172D+00 0.488D-01
 Coeff-Com: -0.278D+00-0.129D+00 0.241D+00 0.945D+00
 Coeff:     -0.186D-05 0.932D-03-0.387D-02-0.475D-02 0.238D-02 0.167D-01
 Coeff:      0.629D-02-0.188D-01-0.194D-01 0.203D-01 0.172D+00 0.488D-01
 Coeff:     -0.278D+00-0.129D+00 0.241D+00 0.945D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.99D-09 MaxDP=7.30D-07 DE=-3.82D-11 OVMax= 3.23D-07

 Error on total polarization charges =  0.01360
 SCF Done:  E(UBHandHLYP) =  -2747.59000552     A.U. after   16 cycles
            NFock= 16  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739163649550D+03 PE=-9.667313375724D+03 EE= 2.600565069922D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  2 00:19:42 2021, MaxMem=  4294967296 cpu:      2879.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21589632D+03


 **** Warning!!: The largest beta MO coefficient is  0.21270930D+03

 Leave Link  801 at Fri Jul  2 00:19:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 00:19:45 2021, MaxMem=  4294967296 cpu:        46.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 00:19:46 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 00:25:19 2021, MaxMem=  4294967296 cpu:      4574.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.67D+00 6.95D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-01 2.00D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-03 7.12D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-05 5.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-07 3.86D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-09 4.20D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-11 3.59D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-13 2.54D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.60D-15 6.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 00:47:06 2021, MaxMem=  4294967296 cpu:     18616.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Fri Jul  2 00:47:24 2021, MaxMem=  4294967296 cpu:       246.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 00:47:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 00:51:23 2021, MaxMem=  4294967296 cpu:      3441.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.27829626D+00-2.88480915D+00-5.88861348D-01
 Polarizability= 1.74839330D+02 1.66797821D+00 1.56160286D+02
                -7.99000255D+00 1.45460874D+00 1.34250114D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002693   -0.000004903    0.000001859
      2        6          -0.000001985   -0.000004076    0.000007398
      3        6          -0.000000340   -0.000010159    0.000012223
      4        1           0.000001735   -0.000012542    0.000011944
      5        1          -0.000003472   -0.000009792    0.000016817
      6        1           0.000001712   -0.000013052    0.000011968
      7        7          -0.000004295   -0.000000792    0.000008118
      8        1          -0.000003760   -0.000002360    0.000008392
      9        1          -0.000006709    0.000003498    0.000007195
     10        1          -0.000005983   -0.000001970    0.000012237
     11        8           0.000004817   -0.000006704   -0.000000624
     12        1           0.000003644   -0.000006708    0.000002126
     13        8           0.000003532   -0.000004169   -0.000001728
     14        1          -0.000002812    0.000006642   -0.000002328
     15        6          -0.000000013    0.000006555   -0.000007245
     16        8          -0.000003470    0.000007862   -0.000003634
     17        1           0.000005118   -0.000003341   -0.000004575
     18        1           0.000002498    0.000003649   -0.000008216
     19        1          -0.000001522    0.000011754   -0.000009593
     20        6          -0.000001495    0.000008949   -0.000008484
     21        1           0.000006710   -0.000003071   -0.000007787
     22        7           0.000004057   -0.000000762   -0.000006045
     23        6           0.000002470    0.000004879   -0.000009033
     24        1          -0.000001325    0.000014357   -0.000015577
     25        8          -0.000002942    0.000014257   -0.000011755
     26        1           0.000005009    0.000005362   -0.000013914
     27       29          -0.000000042   -0.000000899    0.000001800
     28       17          -0.000003832   -0.000002460    0.000008464
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016817 RMS     0.000007077
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 00:51:24 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002116 RMS     0.000000520
 Search for a local minimum.
 Step number   9 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51986D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.83D-07 DEPred=-2.29D-08 R=-8.02D+00
 Trust test=-8.02D+00 RLast= 3.07D-03 DXMaxT set to 6.95D-02
 ITU= -1  1 -1  1  1  0  0 -1  0
     Eigenvalues ---    0.00160   0.00213   0.00256   0.00282   0.00314
     Eigenvalues ---    0.00590   0.00845   0.01267   0.01317   0.02216
     Eigenvalues ---    0.02571   0.03317   0.03773   0.03901   0.04391
     Eigenvalues ---    0.04547   0.04621   0.04779   0.04796   0.04924
     Eigenvalues ---    0.04947   0.05103   0.05288   0.05626   0.05724
     Eigenvalues ---    0.05797   0.05822   0.07341   0.07994   0.08627
     Eigenvalues ---    0.09183   0.09821   0.10445   0.10939   0.13186
     Eigenvalues ---    0.13346   0.13375   0.14302   0.14814   0.15096
     Eigenvalues ---    0.16214   0.16358   0.16575   0.17232   0.17789
     Eigenvalues ---    0.18102   0.20111   0.20796   0.24634   0.24870
     Eigenvalues ---    0.25386   0.25784   0.30095   0.30950   0.32997
     Eigenvalues ---    0.34405   0.35864   0.36196   0.36321   0.36347
     Eigenvalues ---    0.36440   0.36457   0.36959   0.37047   0.37070
     Eigenvalues ---    0.41238   0.47265   0.47404   0.47827   0.47854
     Eigenvalues ---    0.48821   0.53083   0.55522   0.55608   0.72619
     Eigenvalues ---    0.87383   0.90420   1.20058
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-1.08898290D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.94D-05 SmlDif=  1.00D-05
 RMS Error=  0.2487522883D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06286   -0.04674   -0.00251   -0.01495    0.00134
 Iteration  1 RMS(Cart)=  0.00011594 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 4.56D-04 DCOld= 1.00D+10 DXMaxT= 6.95D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86199   0.00000   0.00000   0.00000   0.00000   2.86199
    R2        2.46408   0.00000   0.00000   0.00000   0.00000   2.46407
    R3        2.30150   0.00000   0.00000   0.00000   0.00000   2.30150
    R4        2.88943   0.00000   0.00000   0.00000   0.00000   2.88943
    R5        2.77921   0.00000   0.00000   0.00000   0.00000   2.77921
    R6        2.05254   0.00000   0.00000   0.00000   0.00000   2.05254
    R7        2.05133   0.00000   0.00000   0.00000   0.00000   2.05133
    R8        2.04972   0.00000   0.00000   0.00000   0.00000   2.04972
    R9        2.04882   0.00000   0.00000   0.00000   0.00000   2.04882
   R10        1.91155   0.00000   0.00000   0.00000   0.00000   1.91155
   R11        1.90840   0.00000   0.00000   0.00000   0.00000   1.90840
   R12        3.83596   0.00000   0.00001   0.00000   0.00001   3.83596
   R13        1.81474   0.00000   0.00000   0.00000   0.00000   1.81474
   R14        2.04995   0.00000   0.00000   0.00000   0.00000   2.04995
   R15        2.05013   0.00000   0.00000   0.00000   0.00000   2.05013
   R16        2.04922   0.00000   0.00000   0.00000   0.00000   2.04922
   R17        2.88819   0.00000   0.00000   0.00000   0.00000   2.88819
   R18        2.28888   0.00000   0.00000   0.00000   0.00000   2.28888
   R19        1.90840   0.00000   0.00000   0.00000   0.00000   1.90840
   R20        2.86719   0.00000   0.00000   0.00000   0.00000   2.86719
   R21        2.48018   0.00000   0.00000   0.00000   0.00000   2.48018
   R22        1.91079   0.00000   0.00000   0.00000   0.00000   1.91079
   R23        2.78228   0.00000   0.00000   0.00000   0.00000   2.78228
   R24        3.83323   0.00000   0.00000   0.00000   0.00000   3.83323
   R25        2.05330   0.00000   0.00000   0.00000   0.00000   2.05330
   R26        1.81398   0.00000   0.00000   0.00000   0.00000   1.81398
   R27        4.30797   0.00000  -0.00001   0.00000  -0.00001   4.30796
    A1        2.08747   0.00000   0.00001   0.00000   0.00001   2.08748
    A2        2.11737   0.00000   0.00000   0.00000   0.00000   2.11737
    A3        2.07786   0.00000   0.00000   0.00000   0.00000   2.07785
    A4        1.91905   0.00000   0.00000   0.00001   0.00000   1.91906
    A5        1.86965   0.00000   0.00000   0.00000   0.00000   1.86965
    A6        1.90094   0.00000   0.00000   0.00000   0.00000   1.90094
    A7        1.93859   0.00000   0.00000   0.00000   0.00000   1.93858
    A8        1.90928   0.00000   0.00000   0.00000   0.00000   1.90928
    A9        1.92571   0.00000   0.00000   0.00000   0.00000   1.92571
   A10        1.93894   0.00000   0.00000   0.00000   0.00000   1.93894
   A11        1.90231   0.00000   0.00000   0.00000   0.00000   1.90230
   A12        1.94024   0.00000   0.00000   0.00000   0.00000   1.94024
   A13        1.90199   0.00000   0.00000   0.00000   0.00000   1.90199
   A14        1.89626   0.00000   0.00000   0.00000   0.00000   1.89626
   A15        1.88293   0.00000   0.00000   0.00000   0.00000   1.88293
   A16        1.92574   0.00000   0.00000   0.00000   0.00000   1.92574
   A17        1.93029   0.00000   0.00000   0.00000   0.00000   1.93029
   A18        1.96706   0.00000   0.00000   0.00000   0.00000   1.96706
   A19        1.85473   0.00000   0.00000   0.00000   0.00000   1.85473
   A20        1.85560   0.00000  -0.00001   0.00000  -0.00001   1.85559
   A21        1.92573   0.00000   0.00001   0.00000   0.00001   1.92574
   A22        1.98945   0.00000   0.00000   0.00000   0.00000   1.98946
   A23        1.90241   0.00000   0.00000   0.00000   0.00000   1.90241
   A24        1.90226   0.00000   0.00000   0.00000   0.00000   1.90226
   A25        1.93345   0.00000   0.00000   0.00000   0.00000   1.93345
   A26        1.88250   0.00000   0.00000   0.00000   0.00000   1.88250
   A27        1.90623   0.00000   0.00001   0.00000   0.00001   1.90624
   A28        1.93601   0.00000  -0.00001   0.00000  -0.00001   1.93600
   A29        2.13665   0.00000   0.00001   0.00000   0.00001   2.13666
   A30        2.08401   0.00000   0.00000   0.00000   0.00000   2.08400
   A31        2.06201   0.00000  -0.00001   0.00000  -0.00001   2.06200
   A32        1.85614   0.00000   0.00000   0.00000   0.00000   1.85614
   A33        1.91507   0.00000   0.00000   0.00000   0.00000   1.91508
   A34        1.92404   0.00000   0.00000   0.00000   0.00000   1.92404
   A35        1.91991   0.00000   0.00000   0.00000   0.00000   1.91991
   A36        1.85366   0.00000  -0.00001   0.00000  -0.00001   1.85365
   A37        1.98955   0.00000   0.00001   0.00000   0.00001   1.98956
   A38        1.91654   0.00000  -0.00001   0.00000  -0.00001   1.91653
   A39        1.93940   0.00000   0.00001   0.00000   0.00001   1.93941
   A40        1.90782   0.00000   0.00000   0.00000   0.00000   1.90782
   A41        1.89185   0.00000   0.00001   0.00000   0.00001   1.89186
   A42        1.89162   0.00000  -0.00001   0.00000  -0.00001   1.89162
   A43        1.91595   0.00000   0.00000   0.00000  -0.00001   1.91594
   A44        1.98578   0.00000  -0.00001   0.00000   0.00000   1.98577
   A45        1.67831   0.00000   0.00001  -0.00001   0.00001   1.67832
   A46        1.69101   0.00000  -0.00001   0.00000  -0.00001   1.69100
   A47        3.36932   0.00000   0.00000  -0.00001   0.00000   3.36932
   A48        3.11557   0.00000   0.00000   0.00000   0.00001   3.11558
    D1       -1.33167   0.00000  -0.00001   0.00001   0.00000  -1.33167
    D2        2.84308   0.00000  -0.00001   0.00001   0.00000   2.84308
    D3        0.76024   0.00000  -0.00001   0.00001   0.00000   0.76024
    D4        1.77609   0.00000  -0.00002   0.00001   0.00000   1.77609
    D5       -0.33234   0.00000  -0.00001   0.00001   0.00000  -0.33234
    D6       -2.41518   0.00000  -0.00001   0.00001   0.00000  -2.41518
    D7       -0.08769   0.00000  -0.00001   0.00000  -0.00001  -0.08770
    D8        3.08697   0.00000  -0.00001   0.00000  -0.00001   3.08696
    D9       -1.06947   0.00000   0.00000   0.00000   0.00001  -1.06946
   D10        3.11775   0.00000   0.00000   0.00000   0.00001   3.11775
   D11        1.04451   0.00000   0.00001   0.00001   0.00001   1.04452
   D12        0.99694   0.00000   0.00000   0.00001   0.00000   0.99694
   D13       -1.09903   0.00000   0.00000   0.00001   0.00001  -1.09903
   D14        3.11092   0.00000   0.00000   0.00001   0.00001   3.11093
   D15        3.12689   0.00000   0.00000   0.00000   0.00000   3.12689
   D16        1.03092   0.00000   0.00000   0.00000   0.00000   1.03092
   D17       -1.04232   0.00000   0.00000   0.00000   0.00000  -1.04231
   D18       -1.65703   0.00000  -0.00001   0.00000  -0.00001  -1.65705
   D19        2.57910   0.00000  -0.00001   0.00000  -0.00001   2.57909
   D20        0.41429   0.00000  -0.00002   0.00000  -0.00002   0.41427
   D21        2.53015   0.00000  -0.00001  -0.00001  -0.00002   2.53014
   D22        0.48310   0.00000   0.00000  -0.00001  -0.00001   0.48309
   D23       -1.68170   0.00000  -0.00002  -0.00001  -0.00003  -1.68173
   D24        0.40979   0.00000  -0.00001  -0.00001  -0.00001   0.40978
   D25       -1.63726   0.00000  -0.00001   0.00000  -0.00001  -1.63727
   D26        2.48112   0.00000  -0.00002   0.00000  -0.00002   2.48109
   D27        2.33567   0.00000   0.00019   0.00001   0.00020   2.33588
   D28       -1.83567   0.00000   0.00018   0.00002   0.00020  -1.83547
   D29        0.16835   0.00000   0.00018   0.00001   0.00019   0.16855
   D30       -1.09588   0.00000   0.00003   0.00001   0.00003  -1.09585
   D31        0.99701   0.00000   0.00004   0.00001   0.00005   0.99706
   D32        3.11427   0.00000   0.00004   0.00001   0.00005   3.11432
   D33        3.09170   0.00000   0.00002   0.00001   0.00003   3.09173
   D34       -1.09859   0.00000   0.00003   0.00001   0.00004  -1.09854
   D35        1.01867   0.00000   0.00003   0.00001   0.00004   1.01871
   D36        1.01910   0.00000   0.00002   0.00001   0.00003   1.01913
   D37        3.11200   0.00000   0.00004   0.00001   0.00005   3.11205
   D38       -1.05393   0.00000   0.00004   0.00001   0.00005  -1.05388
   D39        1.80574   0.00000   0.00006   0.00001   0.00007   1.80582
   D40       -0.31588   0.00000   0.00005   0.00001   0.00006  -0.31582
   D41       -2.39446   0.00000   0.00005   0.00001   0.00006  -2.39440
   D42       -1.30068   0.00000   0.00007   0.00001   0.00008  -1.30060
   D43        2.86088   0.00000   0.00005   0.00001   0.00006   2.86094
   D44        0.78230   0.00000   0.00006   0.00001   0.00007   0.78237
   D45        3.09652   0.00000   0.00002   0.00000   0.00001   3.09653
   D46       -0.07915   0.00000   0.00001   0.00000   0.00001  -0.07914
   D47        0.51672   0.00000  -0.00006  -0.00001  -0.00007   0.51665
   D48        2.62423   0.00000  -0.00006  -0.00001  -0.00007   2.62416
   D49       -1.59577   0.00000  -0.00006  -0.00001  -0.00007  -1.59584
   D50        2.55288   0.00000  -0.00006  -0.00001  -0.00007   2.55281
   D51       -1.62279   0.00000  -0.00006  -0.00001  -0.00007  -1.62286
   D52        0.44039   0.00000  -0.00006  -0.00001  -0.00007   0.44032
   D53       -1.65071   0.00000  -0.00007  -0.00001  -0.00008  -1.65079
   D54        0.45681   0.00000  -0.00007  -0.00001  -0.00007   0.45673
   D55        2.51999   0.00000  -0.00007  -0.00001  -0.00008   2.51991
   D56       -0.51448   0.00000  -0.00006   0.00000  -0.00007  -0.51454
   D57       -2.51827   0.00000  -0.00006   0.00000  -0.00006  -2.51833
   D58        1.64812   0.00000  -0.00005   0.00000  -0.00006   1.64807
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000456     0.001800     YES
 RMS     Displacement     0.000116     0.001200     YES
 Predicted change in Energy=-3.885962D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5145         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3039         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2179         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.529          -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4707         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0862         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0855         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0847         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0842         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0115         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0099         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0299         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9603         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0848         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.0849         -DE/DX =    0.0                 !
 ! R16   R(15,19)                1.0844         -DE/DX =    0.0                 !
 ! R17   R(15,23)                1.5284         -DE/DX =    0.0                 !
 ! R18   R(16,20)                1.2112         -DE/DX =    0.0                 !
 ! R19   R(17,22)                1.0099         -DE/DX =    0.0                 !
 ! R20   R(20,23)                1.5173         -DE/DX =    0.0                 !
 ! R21   R(20,25)                1.3125         -DE/DX =    0.0                 !
 ! R22   R(21,22)                1.0111         -DE/DX =    0.0                 !
 ! R23   R(22,23)                1.4723         -DE/DX =    0.0                 !
 ! R24   R(22,27)                2.0285         -DE/DX =    0.0                 !
 ! R25   R(23,26)                1.0866         -DE/DX =    0.0                 !
 ! R26   R(24,25)                0.9599         -DE/DX =    0.0                 !
 ! R27   R(27,28)                2.2797         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             119.6033         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.3164         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            119.0525         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              109.9536         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.123          -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              108.9156         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              111.0728         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.3939         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              110.3353         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              111.093          -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              108.9942         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.1674         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.9758         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.6477         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              107.8842         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.3366         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.5974         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             112.7042         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.2683         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             106.318          -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            110.3362         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.9873         -DE/DX =    0.0                 !
 ! A23   A(14,15,18)           109.0001         -DE/DX =    0.0                 !
 ! A24   A(14,15,19)           108.9915         -DE/DX =    0.0                 !
 ! A25   A(14,15,23)           110.7783         -DE/DX =    0.0                 !
 ! A26   A(18,15,19)           107.8593         -DE/DX =    0.0                 !
 ! A27   A(18,15,23)           109.2189         -DE/DX =    0.0                 !
 ! A28   A(19,15,23)           110.9251         -DE/DX =    0.0                 !
 ! A29   A(16,20,23)           122.4208         -DE/DX =    0.0                 !
 ! A30   A(16,20,25)           119.4047         -DE/DX =    0.0                 !
 ! A31   A(23,20,25)           118.1442         -DE/DX =    0.0                 !
 ! A32   A(17,22,21)           106.3487         -DE/DX =    0.0                 !
 ! A33   A(17,22,23)           109.7257         -DE/DX =    0.0                 !
 ! A34   A(17,22,27)           110.2396         -DE/DX =    0.0                 !
 ! A35   A(21,22,23)           110.0027         -DE/DX =    0.0                 !
 ! A36   A(21,22,27)           106.2067         -DE/DX =    0.0                 !
 ! A37   A(23,22,27)           113.9928         -DE/DX =    0.0                 !
 ! A38   A(15,23,20)           109.8096         -DE/DX =    0.0                 !
 ! A39   A(15,23,22)           111.1197         -DE/DX =    0.0                 !
 ! A40   A(15,23,26)           109.3101         -DE/DX =    0.0                 !
 ! A41   A(20,23,22)           108.3951         -DE/DX =    0.0                 !
 ! A42   A(20,23,26)           108.3821         -DE/DX =    0.0                 !
 ! A43   A(22,23,26)           109.7758         -DE/DX =    0.0                 !
 ! A44   A(20,25,24)           113.7766         -DE/DX =    0.0                 !
 ! A45   A(7,27,28)             96.16           -DE/DX =    0.0                 !
 ! A46   A(22,27,28)            96.8878         -DE/DX =    0.0                 !
 ! A47   L(7,27,22,28,-1)      193.0478         -DE/DX =    0.0                 !
 ! A48   L(7,27,22,28,-2)      178.509          -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -76.2992         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           162.8966         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            43.5584         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           101.7626         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -19.0417         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -138.3799         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -5.024          -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         176.8702         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)            -61.2762         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)            178.6337         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)             59.8462         -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)             57.1202         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)            -62.97           -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)            178.2426         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)            179.1574         -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)             59.0672         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)            -59.7203         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)            -94.9409         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)           147.7717         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,27)            23.7373         -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)            144.9672         -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)            27.6798         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,27)           -96.3546         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)             23.4793         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)           -93.808          -DE/DX =    0.0                 !
 ! D26   D(8,2,7,27)           142.1576         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,28)          133.8243         -DE/DX =    0.0                 !
 ! D28   D(9,7,27,28)         -105.1762         -DE/DX =    0.0                 !
 ! D29   D(10,7,27,28)           9.646          -DE/DX =    0.0                 !
 ! D30   D(14,15,23,20)        -62.7896         -DE/DX =    0.0                 !
 ! D31   D(14,15,23,22)         57.1247         -DE/DX =    0.0                 !
 ! D32   D(14,15,23,26)        178.4346         -DE/DX =    0.0                 !
 ! D33   D(18,15,23,20)        177.1414         -DE/DX =    0.0                 !
 ! D34   D(18,15,23,22)        -62.9443         -DE/DX =    0.0                 !
 ! D35   D(18,15,23,26)         58.3656         -DE/DX =    0.0                 !
 ! D36   D(19,15,23,20)         58.3901         -DE/DX =    0.0                 !
 ! D37   D(19,15,23,22)        178.3044         -DE/DX =    0.0                 !
 ! D38   D(19,15,23,26)        -60.3856         -DE/DX =    0.0                 !
 ! D39   D(16,20,23,15)        103.4615         -DE/DX =    0.0                 !
 ! D40   D(16,20,23,22)        -18.0988         -DE/DX =    0.0                 !
 ! D41   D(16,20,23,26)       -137.1927         -DE/DX =    0.0                 !
 ! D42   D(25,20,23,15)        -74.5233         -DE/DX =    0.0                 !
 ! D43   D(25,20,23,22)        163.9164         -DE/DX =    0.0                 !
 ! D44   D(25,20,23,26)         44.8225         -DE/DX =    0.0                 !
 ! D45   D(16,20,25,24)        177.4176         -DE/DX =    0.0                 !
 ! D46   D(23,20,25,24)         -4.5351         -DE/DX =    0.0                 !
 ! D47   D(17,22,23,15)         29.6058         -DE/DX =    0.0                 !
 ! D48   D(17,22,23,20)        150.3573         -DE/DX =    0.0                 !
 ! D49   D(17,22,23,26)        -91.4309         -DE/DX =    0.0                 !
 ! D50   D(21,22,23,15)        146.2693         -DE/DX =    0.0                 !
 ! D51   D(21,22,23,20)        -92.9792         -DE/DX =    0.0                 !
 ! D52   D(21,22,23,26)         25.2326         -DE/DX =    0.0                 !
 ! D53   D(27,22,23,15)        -94.5785         -DE/DX =    0.0                 !
 ! D54   D(27,22,23,20)         26.173          -DE/DX =    0.0                 !
 ! D55   D(27,22,23,26)        144.3847         -DE/DX =    0.0                 !
 ! D56   D(17,22,27,28)        -29.4773         -DE/DX =    0.0                 !
 ! D57   D(21,22,27,28)       -144.286          -DE/DX =    0.0                 !
 ! D58   D(23,22,27,28)         94.4304         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   18       0.074 Angstoms.
 Leave Link  103 at Fri Jul  2 00:51:29 2021, MaxMem=  4294967296 cpu:        65.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.277768    1.122271   -0.077516
      2          6           0        2.835987   -0.191182    0.429385
      3          6           0        3.773945   -0.797279   -0.615020
      4          1           0        3.246044   -1.004990   -1.540507
      5          1           0        4.183069   -1.723764   -0.226765
      6          1           0        4.602404   -0.131868   -0.830305
      7          7           0        1.690970   -1.076834    0.689197
      8          1           0        3.387752   -0.008562    1.346961
      9          1           0        1.420565   -1.025467    1.662579
     10          1           0        1.940099   -2.039918    0.515233
     11          8           0        3.029290    2.187812   -0.068666
     12          1           0        3.886319    2.057668    0.344591
     13          8           0        1.148691    1.198600   -0.527669
     14          1           0       -3.218462   -1.560584   -0.380207
     15          6           0       -3.689842   -0.602965   -0.573926
     16          8           0       -1.114500    0.172118    1.368069
     17          1           0       -1.795536   -0.140567   -2.111859
     18          1           0       -4.067888   -0.594646   -1.590775
     19          1           0       -4.534280   -0.483392    0.095814
     20          6           0       -2.204607    0.583571    1.037253
     21          1           0       -1.178885    1.259786   -1.586598
     22          7           0       -1.521416    0.359686   -1.278515
     23          6           0       -2.689122    0.539032   -0.399869
     24          1           0       -3.845821    1.391863    1.596640
     25          8           0       -3.021344    1.051841    1.951690
     26          1           0       -3.177922    1.482705   -0.626074
     27         29           0        0.046836   -0.567997   -0.387096
     28         17           0       -0.456494   -2.681146   -1.078605
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514501   0.000000
     3  C    2.492414   1.529020   0.000000
     4  H    2.757379   2.170462   1.085518   0.000000
     5  H    3.428171   2.143355   1.084664   1.766513   0.000000
     6  H    2.746541   2.170385   1.084189   1.762510   1.753349
     7  N    2.401717   1.470696   2.473443   2.719375   2.732776
     8  H    2.130723   1.086158   2.149555   3.057845   2.459890
     9  H    2.894047   2.054316   3.282974   3.686808   3.418869
    10  H    3.234936   2.056164   2.486888   2.646249   2.383574
    11  O    1.303933   2.438244   3.124706   3.522397   4.081253
    12  H    1.908029   2.483488   3.014001   3.652864   3.835848
    13  O    1.217900   2.386297   3.298958   3.206328   4.223529
    14  H    6.123551   6.259956   7.037864   6.591269   7.404919
    15  C    6.231792   6.615333   7.466429   7.014443   7.959864
    16  O    3.807886   4.076697   5.363699   5.372127   5.848256
    17  H    4.724947   5.283132   5.804388   5.146960   6.465586
    18  H    6.745747   7.204673   7.904904   7.325606   8.438822
    19  H    7.000871   7.383596   8.344484   7.967625   8.811058
    20  C    4.650225   5.135886   6.354513   6.235220   6.908251
    21  H    3.774214   4.721090   5.450322   4.971050   6.285003
    22  N    4.056814   4.712466   5.460737   4.965849   6.163448
    23  C    5.011395   5.634509   6.603276   6.237889   7.237210
    24  H    6.354040   6.965276   8.230712   8.116720   8.803125
    25  O    5.674789   6.178256   7.495546   7.463655   8.022046
    26  H    5.495032   6.331112   7.316208   6.949255   8.038972
    27  Cu   2.816008   2.930527   3.741104   3.428739   4.297665
    28  Cl   4.790026   4.394813   4.654082   4.090433   4.813289
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417353   0.000000
     8  H    2.496212   2.110196   0.000000
     9  H    4.139697   1.011548   2.236858   0.000000
    10  H    3.541045   1.009881   2.629425   1.617229   0.000000
    11  O    2.904428   3.608791   2.637528   3.988781   4.404654
    12  H    2.585967   3.842319   2.350026   4.162062   4.539505
    13  O    3.713471   2.636746   3.159885   3.133301   3.493132
    14  H    7.963025   5.047788   7.002424   5.097048   5.257597
    15  C    8.309573   5.547356   7.357680   5.594347   5.911627
    16  O    6.132557   3.145061   4.505926   2.819132   3.866654
    17  H    6.525036   4.569271   6.232763   5.037136   4.946122
    18  H    8.715873   6.212505   8.034945   6.394766   6.528398
    19  H    9.190227   6.281561   8.034265   6.181325   6.672051
    20  C    7.094718   4.248953   5.632141   4.015209   4.932929
    21  H    5.994330   4.344549   5.573926   4.747281   5.003379
    22  N    6.159846   4.031737   5.579307   4.384511   4.577960
    23  C    7.334967   4.793985   6.346626   4.857044   5.377553
    24  H    8.921005   6.129761   7.372117   5.795054   6.813474
    25  O    8.201354   5.322692   6.524313   4.912164   6.019826
    26  H    7.948713   5.655730   7.016039   5.716200   6.317087
    27  Cu   4.597809   2.029901   3.805474   2.509497   2.562263
    28  Cl   5.670355   3.211003   5.272978   3.711969   2.948754
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960321   0.000000
    13  O    2.173908   2.998907   0.000000
    14  H    7.292595   8.005935   5.167868   0.000000
    15  C    7.293178   8.082131   5.163252   1.084786   0.000000
    16  O    4.826824   5.441599   3.125624   3.238114   3.317300
    17  H    5.733667   6.568855   3.601597   2.653260   2.483434
    18  H    7.773598   8.605220   5.617706   1.766362   1.084882
    19  H    8.023090   8.799168   5.959361   1.765876   1.084401
    20  C    5.584830   6.304928   3.751246   2.763059   2.491925
    21  H    4.568817   5.479270   2.557867   3.683712   3.286373
    22  N    5.051209   5.895864   2.897761   2.715577   2.474916
    23  C    5.960571   6.789469   3.896174   2.165404   1.528363
    24  H    7.118562   7.861101   5.430947   3.608109   2.952122
    25  O    6.479386   7.163118   4.853654   3.507330   3.092573
    26  H    6.271950   7.153759   4.337047   3.053474   2.148209
    27  Cu   4.073194   4.708621   2.086794   3.412836   3.741509
    28  Cl   6.072678   6.583454   4.234687   3.061354   3.876607
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.559703   0.000000
    18  H    4.250315   2.375142   0.000000
    19  H    3.707185   3.534412   1.753420   0.000000
    20  C    1.211224   3.257088   3.430239   2.729852   0.000000
    21  H    3.149163   1.617759   3.432968   4.138581   2.897234
    22  N    2.684245   1.009880   2.737293   3.417149   2.424800
    23  C    2.395759   2.047257   2.145805   2.166947   1.517253
    24  H    3.000022   4.506105   3.762333   2.498607   1.913069
    25  O    2.179583   4.408728   4.044160   2.844326   1.312453
    26  H    3.154671   2.598762   2.457250   2.495269   2.126603
    27  Cu   2.230936   2.559657   4.287249   4.607275   2.902391
    28  Cl   3.815797   3.052080   4.202138   4.778884   4.265106
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011149   0.000000
    23  C    2.051494   1.472318   0.000000
    24  H    4.154876   3.838589   2.459943   0.000000
    25  O    3.994669   3.628097   2.429645   0.959915   0.000000
    26  H    2.229001   2.104961   1.086560   2.322671   2.618210
    27  Cu   2.506389   2.028458   2.951464   4.788427   4.184199
    28  Cl   4.038669   3.228109   3.976790   5.935814   5.449435
                   26         27         28
    26  H    0.000000
    27  Cu   3.829040   0.000000
    28  Cl   4.994859   2.279677   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.91D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.338658   -1.189627   -0.363079
      2          6           0       -2.819526   -0.187794    0.665906
      3          6           0       -3.783333    0.805652    0.016259
      4          1           0       -3.293890    1.363885   -0.775682
      5          1           0       -4.136356    1.500069    0.771015
      6          1           0       -4.646742    0.298628   -0.399573
      7          7           0       -1.629391    0.497268    1.192418
      8          1           0       -3.332196   -0.719518    1.462260
      9          1           0       -1.313642    0.049796    2.042889
     10          1           0       -1.848963    1.451514    1.439526
     11          8           0       -3.129885   -2.154525   -0.741460
     12          1           0       -3.959807   -2.190502   -0.259638
     13          8           0       -1.236937   -1.093748   -0.873273
     14          1           0        3.236634    1.297497    0.114644
     15          6           0        3.660143    0.494464   -0.479105
     16          8           0        1.155144   -0.963692    1.134352
     17          1           0        1.675857    0.728075   -1.954056
     18          1           0        3.987094    0.894962   -1.432873
     19          1           0        4.531189    0.099337    0.031853
     20          6           0        2.210749   -1.221833    0.599446
     21          1           0        1.031559   -0.754957   -2.005454
     22          7           0        1.423732   -0.063775   -1.380241
     23          6           0        2.625349   -0.603614   -0.722662
     24          1           0        3.844664   -2.213472    0.681955
     25          8           0        3.052566   -2.034595    1.193833
     26          1           0        3.065191   -1.380958   -1.341443
     27         29           0       -0.061330    0.445037   -0.095586
     28         17           0        0.489538    2.648477    0.100182
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7633547      0.3681745      0.2926469
 Leave Link  202 at Fri Jul  2 00:51:29 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42017-102.75028 -39.82163 -34.89098 -34.87402
 Alpha  occ. eigenvalues --  -34.85094 -19.80163 -19.79240 -19.75778 -19.74358
 Alpha  occ. eigenvalues --  -14.88042 -14.87791 -10.79557 -10.78483 -10.68716
 Alpha  occ. eigenvalues --  -10.68266 -10.61634 -10.61196  -9.82812  -7.47886
 Alpha  occ. eigenvalues --   -7.47567  -7.47549  -4.80347  -3.26348  -3.23037
 Alpha  occ. eigenvalues --   -3.18368  -1.31813  -1.30597  -1.22671  -1.21420
 Alpha  occ. eigenvalues --   -1.09001  -1.08649  -0.91099  -0.90618  -0.86886
 Alpha  occ. eigenvalues --   -0.80246  -0.79521  -0.76849  -0.75672  -0.66536
 Alpha  occ. eigenvalues --   -0.65266  -0.64501  -0.63785  -0.62633  -0.61669
 Alpha  occ. eigenvalues --   -0.60771  -0.60253  -0.59053  -0.58425  -0.57268
 Alpha  occ. eigenvalues --   -0.55694  -0.54243  -0.53905  -0.53800  -0.52003
 Alpha  occ. eigenvalues --   -0.51203  -0.49451  -0.48725  -0.48114  -0.47706
 Alpha  occ. eigenvalues --   -0.46868  -0.46370  -0.44623  -0.43792  -0.43173
 Alpha  occ. eigenvalues --   -0.42722  -0.41283  -0.39894  -0.34833  -0.34510
 Alpha  occ. eigenvalues --   -0.34249
 Alpha virt. eigenvalues --   -0.00414   0.00252   0.00862   0.01533   0.02120
 Alpha virt. eigenvalues --    0.02425   0.03338   0.03641   0.04083   0.05351
 Alpha virt. eigenvalues --    0.05699   0.05871   0.06098   0.06823   0.06960
 Alpha virt. eigenvalues --    0.07164   0.07987   0.09134   0.09548   0.09705
 Alpha virt. eigenvalues --    0.10242   0.10446   0.10992   0.11303   0.11658
 Alpha virt. eigenvalues --    0.12388   0.12488   0.13104   0.13419   0.14012
 Alpha virt. eigenvalues --    0.14643   0.14732   0.14897   0.15805   0.15975
 Alpha virt. eigenvalues --    0.16238   0.16396   0.16754   0.16895   0.17922
 Alpha virt. eigenvalues --    0.18093   0.18473   0.18534   0.18935   0.19374
 Alpha virt. eigenvalues --    0.20259   0.20510   0.20857   0.22103   0.22707
 Alpha virt. eigenvalues --    0.22882   0.23137   0.23307   0.23993   0.24733
 Alpha virt. eigenvalues --    0.24994   0.25812   0.26240   0.26874   0.27132
 Alpha virt. eigenvalues --    0.27427   0.27676   0.27900   0.28485   0.29374
 Alpha virt. eigenvalues --    0.29946   0.30334   0.30545   0.31221   0.31901
 Alpha virt. eigenvalues --    0.32359   0.33043   0.33294   0.33813   0.33824
 Alpha virt. eigenvalues --    0.34209   0.34986   0.36053   0.36608   0.37322
 Alpha virt. eigenvalues --    0.38154   0.38432   0.38963   0.39799   0.40150
 Alpha virt. eigenvalues --    0.41418   0.42334   0.43315   0.44225   0.45926
 Alpha virt. eigenvalues --    0.46059   0.46466   0.47232   0.47619   0.48281
 Alpha virt. eigenvalues --    0.48407   0.51159   0.51571   0.53781   0.53934
 Alpha virt. eigenvalues --    0.55143   0.58534   0.59789   0.60317   0.60783
 Alpha virt. eigenvalues --    0.62405   0.64817   0.72333   0.73665   0.75055
 Alpha virt. eigenvalues --    0.76017   0.76414   0.78395   0.78743   0.79634
 Alpha virt. eigenvalues --    0.80245   0.82120   0.82619   0.84225   0.84848
 Alpha virt. eigenvalues --    0.85317   0.86279   0.88015   0.88599   0.90318
 Alpha virt. eigenvalues --    0.92500   0.93764   0.95352   0.97396   0.99854
 Alpha virt. eigenvalues --    1.00978   1.02087   1.04102   1.04633   1.05659
 Alpha virt. eigenvalues --    1.07346   1.07884   1.08529   1.08873   1.10206
 Alpha virt. eigenvalues --    1.11185   1.11749   1.12414   1.13710   1.14267
 Alpha virt. eigenvalues --    1.14964   1.15872   1.17490   1.19989   1.20695
 Alpha virt. eigenvalues --    1.22443   1.23079   1.24193   1.24991   1.26760
 Alpha virt. eigenvalues --    1.27631   1.28585   1.29675   1.30521   1.31370
 Alpha virt. eigenvalues --    1.32338   1.35777   1.37145   1.38912   1.41098
 Alpha virt. eigenvalues --    1.42557   1.43861   1.44181   1.45660   1.46227
 Alpha virt. eigenvalues --    1.48277   1.49378   1.52025   1.53550   1.55730
 Alpha virt. eigenvalues --    1.56001   1.59699   1.61029   1.62942   1.63419
 Alpha virt. eigenvalues --    1.65665   1.67080   1.68730   1.71521   1.72744
 Alpha virt. eigenvalues --    1.75995   1.78568   1.80766   1.82497   1.83952
 Alpha virt. eigenvalues --    1.86377   1.88343   1.90491   1.91196   1.92406
 Alpha virt. eigenvalues --    1.93717   1.95833   1.96949   1.98537   1.99511
 Alpha virt. eigenvalues --    2.00946   2.03440   2.03613   2.04338   2.04569
 Alpha virt. eigenvalues --    2.08026   2.08599   2.13116   2.13492   2.14599
 Alpha virt. eigenvalues --    2.14915   2.15672   2.18569   2.19822   2.20641
 Alpha virt. eigenvalues --    2.22643   2.24794   2.25113   2.26040   2.27216
 Alpha virt. eigenvalues --    2.31937   2.33493   2.37649   2.37804   2.39890
 Alpha virt. eigenvalues --    2.40896   2.43122   2.43315   2.45187   2.45823
 Alpha virt. eigenvalues --    2.47458   2.48277   2.48503   2.49851   2.50811
 Alpha virt. eigenvalues --    2.51796   2.52548   2.53639   2.55452   2.56707
 Alpha virt. eigenvalues --    2.57839   2.58866   2.62014   2.64612   2.65277
 Alpha virt. eigenvalues --    2.66828   2.68314   2.69187   2.71643   2.73715
 Alpha virt. eigenvalues --    2.75055   2.76361   2.77327   2.78218   2.80229
 Alpha virt. eigenvalues --    2.82154   2.83614   2.84264   2.85006   2.85615
 Alpha virt. eigenvalues --    2.86625   2.88372   2.89974   2.91248   2.93026
 Alpha virt. eigenvalues --    2.95069   2.99435   3.00462   3.01491   3.02762
 Alpha virt. eigenvalues --    3.03386   3.06725   3.07980   3.10487   3.11488
 Alpha virt. eigenvalues --    3.16978   3.18180   3.23013   3.23747   3.34747
 Alpha virt. eigenvalues --    3.36002   3.40795   3.41224   3.49062   3.51768
 Alpha virt. eigenvalues --    3.52426   3.53659   3.60491   3.61177   3.63193
 Alpha virt. eigenvalues --    3.64091   3.66646   3.67838   3.73159   3.73848
 Alpha virt. eigenvalues --    4.03771   4.12815   4.17986   4.48602   4.53006
 Alpha virt. eigenvalues --    4.55123   4.60846   4.64927   4.66620   4.67482
 Alpha virt. eigenvalues --    4.72436   4.79244   4.83094   4.91607   4.92739
 Alpha virt. eigenvalues --    5.04709  40.97417
  Beta  occ. eigenvalues -- -325.41975-102.74958 -39.79308 -34.85123 -34.84632
  Beta  occ. eigenvalues --  -34.84192 -19.80162 -19.79241 -19.75640 -19.74339
  Beta  occ. eigenvalues --  -14.87836 -14.87584 -10.79558 -10.78480 -10.68721
  Beta  occ. eigenvalues --  -10.68272 -10.61634 -10.61196  -9.82743  -7.47650
  Beta  occ. eigenvalues --   -7.47526  -7.47509  -4.73868  -3.15992  -3.15270
  Beta  occ. eigenvalues --   -3.14575  -1.31731  -1.30586  -1.22479  -1.21392
  Beta  occ. eigenvalues --   -1.08644  -1.08303  -0.90998  -0.90524  -0.86322
  Beta  occ. eigenvalues --   -0.80202  -0.79505  -0.76681  -0.75631  -0.65580
  Beta  occ. eigenvalues --   -0.64713  -0.64322  -0.63575  -0.61911  -0.60908
  Beta  occ. eigenvalues --   -0.59895  -0.58750  -0.58270  -0.57185  -0.54152
  Beta  occ. eigenvalues --   -0.52729  -0.51934  -0.51568  -0.50866  -0.50797
  Beta  occ. eigenvalues --   -0.49195  -0.48524  -0.48158  -0.47378  -0.46773
  Beta  occ. eigenvalues --   -0.46442  -0.44793  -0.43971  -0.43292  -0.42204
  Beta  occ. eigenvalues --   -0.41952  -0.39801  -0.37416  -0.34268  -0.34010
  Beta virt. eigenvalues --   -0.04087  -0.00335   0.00282   0.00874   0.01539
  Beta virt. eigenvalues --    0.02127   0.02437   0.03354   0.03653   0.04100
  Beta virt. eigenvalues --    0.05403   0.05735   0.05906   0.06121   0.06830
  Beta virt. eigenvalues --    0.06965   0.07224   0.07995   0.09150   0.09565
  Beta virt. eigenvalues --    0.09739   0.10252   0.10520   0.11016   0.11325
  Beta virt. eigenvalues --    0.11708   0.12424   0.12498   0.13151   0.13441
  Beta virt. eigenvalues --    0.14026   0.14686   0.14758   0.14924   0.15814
  Beta virt. eigenvalues --    0.16057   0.16381   0.16438   0.16780   0.16948
  Beta virt. eigenvalues --    0.17927   0.18123   0.18505   0.18549   0.18945
  Beta virt. eigenvalues --    0.19392   0.20284   0.20545   0.20906   0.22149
  Beta virt. eigenvalues --    0.22752   0.23033   0.23164   0.23354   0.24032
  Beta virt. eigenvalues --    0.24776   0.25049   0.25939   0.26263   0.26924
  Beta virt. eigenvalues --    0.27204   0.27463   0.27701   0.27926   0.28515
  Beta virt. eigenvalues --    0.29461   0.30045   0.30411   0.30611   0.31366
  Beta virt. eigenvalues --    0.31937   0.32386   0.33073   0.33330   0.33852
  Beta virt. eigenvalues --    0.33916   0.34239   0.35013   0.36069   0.36638
  Beta virt. eigenvalues --    0.37395   0.38184   0.38522   0.39039   0.39947
  Beta virt. eigenvalues --    0.40224   0.41603   0.42381   0.43354   0.44293
  Beta virt. eigenvalues --    0.45991   0.46109   0.46506   0.47280   0.47712
  Beta virt. eigenvalues --    0.48333   0.48438   0.51203   0.51629   0.53876
  Beta virt. eigenvalues --    0.54018   0.55338   0.58663   0.59919   0.60501
  Beta virt. eigenvalues --    0.61036   0.62607   0.65160   0.72533   0.73685
  Beta virt. eigenvalues --    0.75337   0.76072   0.76502   0.78509   0.78821
  Beta virt. eigenvalues --    0.79668   0.80304   0.82195   0.82673   0.84372
  Beta virt. eigenvalues --    0.84867   0.85383   0.86487   0.88179   0.88632
  Beta virt. eigenvalues --    0.90602   0.92623   0.93829   0.95505   0.97552
  Beta virt. eigenvalues --    0.99901   1.01069   1.02147   1.04202   1.04862
  Beta virt. eigenvalues --    1.05885   1.07422   1.08070   1.08639   1.09044
  Beta virt. eigenvalues --    1.10306   1.11341   1.11928   1.12484   1.13803
  Beta virt. eigenvalues --    1.14417   1.15087   1.16037   1.17745   1.20111
  Beta virt. eigenvalues --    1.20832   1.22552   1.23162   1.24253   1.25077
  Beta virt. eigenvalues --    1.26804   1.27723   1.28688   1.29738   1.30689
  Beta virt. eigenvalues --    1.31404   1.32451   1.36069   1.37213   1.39093
  Beta virt. eigenvalues --    1.41232   1.42599   1.43963   1.44314   1.45714
  Beta virt. eigenvalues --    1.46334   1.48349   1.49439   1.52099   1.53596
  Beta virt. eigenvalues --    1.55870   1.56102   1.59910   1.61114   1.62988
  Beta virt. eigenvalues --    1.63546   1.65799   1.67195   1.68811   1.71684
  Beta virt. eigenvalues --    1.72842   1.76494   1.78849   1.80865   1.82615
  Beta virt. eigenvalues --    1.84025   1.86466   1.88474   1.90737   1.91258
  Beta virt. eigenvalues --    1.92461   1.93823   1.95956   1.96990   1.98678
  Beta virt. eigenvalues --    1.99651   2.00988   2.03594   2.03705   2.04409
  Beta virt. eigenvalues --    2.04752   2.08142   2.08716   2.13218   2.13628
  Beta virt. eigenvalues --    2.14725   2.14977   2.15785   2.18766   2.20119
  Beta virt. eigenvalues --    2.20750   2.22904   2.24833   2.25153   2.26105
  Beta virt. eigenvalues --    2.27421   2.32398   2.33936   2.37885   2.37943
  Beta virt. eigenvalues --    2.40302   2.41287   2.43465   2.43639   2.45790
  Beta virt. eigenvalues --    2.46085   2.47585   2.48350   2.48641   2.50133
  Beta virt. eigenvalues --    2.50950   2.52026   2.52822   2.53787   2.55837
  Beta virt. eigenvalues --    2.57155   2.58171   2.59328   2.62402   2.65245
  Beta virt. eigenvalues --    2.66049   2.67043   2.69077   2.69460   2.71805
  Beta virt. eigenvalues --    2.74053   2.75341   2.76503   2.77639   2.78507
  Beta virt. eigenvalues --    2.80447   2.82382   2.83665   2.84350   2.85066
  Beta virt. eigenvalues --    2.85754   2.86778   2.88609   2.90640   2.91700
  Beta virt. eigenvalues --    2.94949   2.96797   3.00484   3.00637   3.01728
  Beta virt. eigenvalues --    3.03320   3.04103   3.06783   3.08102   3.10716
  Beta virt. eigenvalues --    3.11718   3.17131   3.18226   3.23063   3.23795
  Beta virt. eigenvalues --    3.34808   3.36064   3.40801   3.41227   3.49104
  Beta virt. eigenvalues --    3.51800   3.52564   3.53824   3.60493   3.61185
  Beta virt. eigenvalues --    3.63208   3.64108   3.66671   3.67870   3.73251
  Beta virt. eigenvalues --    3.73925   4.04425   4.14361   4.19718   4.48647
  Beta virt. eigenvalues --    4.53103   4.55180   4.60993   4.64951   4.66762
  Beta virt. eigenvalues --    4.67509   4.72477   4.79362   4.83185   4.91640
  Beta virt. eigenvalues --    4.92804   5.04793  40.99324
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.662400  -0.747180   0.202737  -0.028273   0.012476   0.004999
     2  C   -0.747180   7.269307  -0.638703   0.015792  -0.079570  -0.098939
     3  C    0.202737  -0.638703   5.676669   0.358388   0.440515   0.450794
     4  H   -0.028273   0.015792   0.358388   0.552039  -0.046827  -0.044580
     5  H    0.012476  -0.079570   0.440515  -0.046827   0.509718  -0.014125
     6  H    0.004999  -0.098939   0.450794  -0.044580  -0.014125   0.520593
     7  N    0.144214  -0.276194   0.132670   0.003016  -0.006122   0.016081
     8  H   -0.154224   0.606187  -0.098883   0.021377  -0.018540  -0.014319
     9  H    0.029864  -0.039238  -0.006907   0.001786   0.000755  -0.001717
    10  H    0.002097  -0.063820   0.019473  -0.001584   0.001834   0.001504
    11  O    0.325806  -0.088232   0.006190  -0.004016   0.000185   0.010024
    12  H   -0.022670   0.023649  -0.004217   0.000126   0.002641   0.000382
    13  O    0.345635  -0.046473  -0.025768   0.008863  -0.000776  -0.001184
    14  H    0.000072  -0.002051   0.000419   0.000165  -0.000001   0.000003
    15  C    0.002982   0.010294  -0.003241  -0.000259  -0.000099   0.000015
    16  O    0.017559  -0.010015   0.002482   0.001101  -0.000186  -0.000170
    17  H   -0.003499   0.005699  -0.001531   0.000645  -0.000202  -0.000054
    18  H    0.000646  -0.000064  -0.000016  -0.000059   0.000022   0.000000
    19  H    0.000359   0.000248  -0.000010  -0.000004   0.000004  -0.000001
    20  C    0.058927  -0.014366  -0.003243  -0.000533   0.000329  -0.000211
    21  H    0.012324  -0.001844  -0.002258   0.000594   0.000274  -0.000317
    22  N    0.082047  -0.000264  -0.010962  -0.000210  -0.000369   0.000057
    23  C   -0.019363  -0.038774   0.017206  -0.001213   0.000422   0.000388
    24  H    0.001497  -0.000662   0.000052   0.000000   0.000010  -0.000004
    25  O    0.002969  -0.000346   0.000067   0.000026   0.000001  -0.000004
    26  H   -0.004713  -0.000436   0.000519   0.000059  -0.000023   0.000017
    27  Cu  -0.600809   0.274575  -0.024378  -0.021347   0.009482   0.001692
    28  Cl  -0.036826  -0.011535   0.013729  -0.005423   0.000641   0.000225
               7          8          9         10         11         12
     1  C    0.144214  -0.154224   0.029864   0.002097   0.325806  -0.022670
     2  C   -0.276194   0.606187  -0.039238  -0.063820  -0.088232   0.023649
     3  C    0.132670  -0.098883  -0.006907   0.019473   0.006190  -0.004217
     4  H    0.003016   0.021377   0.001786  -0.001584  -0.004016   0.000126
     5  H   -0.006122  -0.018540   0.000755   0.001834   0.000185   0.002641
     6  H    0.016081  -0.014319  -0.001717   0.001504   0.010024   0.000382
     7  N    7.270198  -0.100991   0.349546   0.334517   0.008640   0.005142
     8  H   -0.100991   0.532677  -0.006620   0.001542   0.000726  -0.010254
     9  H    0.349546  -0.006620   0.336717  -0.024434  -0.000640   0.002369
    10  H    0.334517   0.001542  -0.024434   0.332341  -0.000045  -0.001048
    11  O    0.008640   0.000726  -0.000640  -0.000045   8.023817   0.222161
    12  H    0.005142  -0.010254   0.002369  -0.001048   0.222161   0.342065
    13  O    0.030964   0.007126   0.006699  -0.000692  -0.060388   0.008291
    14  H    0.002106  -0.000048   0.000908   0.000370   0.000003   0.000016
    15  C   -0.007434   0.000216  -0.001613  -0.000849   0.000080   0.000078
    16  O    0.013316  -0.000050  -0.001578   0.000720   0.000722   0.000514
    17  H   -0.003254   0.000399  -0.000584  -0.000299   0.000102  -0.000102
    18  H   -0.000027  -0.000039   0.000152  -0.000170   0.000002   0.000014
    19  H    0.000375   0.000006  -0.000119  -0.000060  -0.000002   0.000000
    20  C    0.025997  -0.003702   0.007528  -0.000733   0.002232   0.001808
    21  H    0.002047  -0.000403   0.001633  -0.000255  -0.001596   0.000819
    22  N    0.011168  -0.000829  -0.000028  -0.000296   0.000439   0.000639
    23  C    0.011148  -0.001593   0.000495   0.004329   0.000047  -0.000705
    24  H    0.000240  -0.000119   0.000455  -0.000066   0.000042   0.000046
    25  O    0.000252  -0.000044  -0.000882   0.000011   0.000019   0.000043
    26  H    0.000308   0.000146  -0.000364   0.000350  -0.000060  -0.000140
    27  Cu  -0.348581   0.025458  -0.073843   0.008289  -0.031194  -0.016938
    28  Cl  -0.002586  -0.001175  -0.004442   0.006305  -0.000575  -0.000319
              13         14         15         16         17         18
     1  C    0.345635   0.000072   0.002982   0.017559  -0.003499   0.000646
     2  C   -0.046473  -0.002051   0.010294  -0.010015   0.005699  -0.000064
     3  C   -0.025768   0.000419  -0.003241   0.002482  -0.001531  -0.000016
     4  H    0.008863   0.000165  -0.000259   0.001101   0.000645  -0.000059
     5  H   -0.000776  -0.000001  -0.000099  -0.000186  -0.000202   0.000022
     6  H   -0.001184   0.000003   0.000015  -0.000170  -0.000054   0.000000
     7  N    0.030964   0.002106  -0.007434   0.013316  -0.003254  -0.000027
     8  H    0.007126  -0.000048   0.000216  -0.000050   0.000399  -0.000039
     9  H    0.006699   0.000908  -0.001613  -0.001578  -0.000584   0.000152
    10  H   -0.000692   0.000370  -0.000849   0.000720  -0.000299  -0.000170
    11  O   -0.060388   0.000003   0.000080   0.000722   0.000102   0.000002
    12  H    0.008291   0.000016   0.000078   0.000514  -0.000102   0.000014
    13  O    7.964510   0.000867   0.005651  -0.022508  -0.002380   0.000113
    14  H    0.000867   0.537015   0.353454   0.006728  -0.000247  -0.044821
    15  C    0.005651   0.353454   5.661156  -0.028742   0.019263   0.437101
    16  O   -0.022508   0.006728  -0.028742   8.057723   0.004032  -0.000827
    17  H   -0.002380  -0.000247   0.019263   0.004032   0.337204   0.001462
    18  H    0.000113  -0.044821   0.437101  -0.000827   0.001462   0.517226
    19  H   -0.000091  -0.043041   0.451958  -0.002285   0.000801  -0.015531
    20  C    0.007773  -0.040717   0.235545   0.421351   0.000946   0.011053
    21  H    0.003469   0.001251  -0.007858   0.002405  -0.023105   0.000871
    22  N    0.007879  -0.010662   0.176083   0.028562   0.357544  -0.003625
    23  C   -0.001754   0.041017  -0.643381  -0.063201  -0.071170  -0.073423
    24  H    0.000524   0.000136  -0.006402   0.010923  -0.000684   0.003224
    25  O    0.000536  -0.003855   0.001072  -0.073221  -0.000473  -0.000224
    26  H   -0.000232   0.021710  -0.095841   0.004738   0.002258  -0.018963
    27  Cu   0.186936  -0.011026  -0.080701   0.104209  -0.003810  -0.001015
    28  Cl  -0.002318  -0.003577   0.011740  -0.024942   0.001207   0.002391
              19         20         21         22         23         24
     1  C    0.000359   0.058927   0.012324   0.082047  -0.019363   0.001497
     2  C    0.000248  -0.014366  -0.001844  -0.000264  -0.038774  -0.000662
     3  C   -0.000010  -0.003243  -0.002258  -0.010962   0.017206   0.000052
     4  H   -0.000004  -0.000533   0.000594  -0.000210  -0.001213   0.000000
     5  H    0.000004   0.000329   0.000274  -0.000369   0.000422   0.000010
     6  H   -0.000001  -0.000211  -0.000317   0.000057   0.000388  -0.000004
     7  N    0.000375   0.025997   0.002047   0.011168   0.011148   0.000240
     8  H    0.000006  -0.003702  -0.000403  -0.000829  -0.001593  -0.000119
     9  H   -0.000119   0.007528   0.001633  -0.000028   0.000495   0.000455
    10  H   -0.000060  -0.000733  -0.000255  -0.000296   0.004329  -0.000066
    11  O   -0.000002   0.002232  -0.001596   0.000439   0.000047   0.000042
    12  H    0.000000   0.001808   0.000819   0.000639  -0.000705   0.000046
    13  O   -0.000091   0.007773   0.003469   0.007879  -0.001754   0.000524
    14  H   -0.043041  -0.040717   0.001251  -0.010662   0.041017   0.000136
    15  C    0.451958   0.235545  -0.007858   0.176083  -0.643381  -0.006402
    16  O   -0.002285   0.421351   0.002405   0.028562  -0.063201   0.010923
    17  H    0.000801   0.000946  -0.023105   0.357544  -0.071170  -0.000684
    18  H   -0.015531   0.011053   0.000871  -0.003625  -0.073423   0.003224
    19  H    0.531166   0.009662  -0.001429   0.015397  -0.109428  -0.000702
    20  C    0.009662   5.445773   0.023557   0.191415  -0.733801  -0.037053
    21  H   -0.001429   0.023557   0.336939   0.333412  -0.044907   0.002070
    22  N    0.015397   0.191415   0.333412   7.309431  -0.380585   0.006353
    23  C   -0.109428  -0.733801  -0.044907  -0.380585   7.411049   0.034152
    24  H   -0.000702  -0.037053   0.002070   0.006353   0.034152   0.351640
    25  O    0.012193   0.292711  -0.000186   0.006026  -0.089058   0.220561
    26  H   -0.014657  -0.153425  -0.007074  -0.118085   0.606072  -0.011097
    27  Cu   0.008893  -0.398290  -0.045748  -0.438627   0.250872  -0.012539
    28  Cl  -0.001626  -0.014762   0.004468  -0.032616  -0.035870  -0.000174
              25         26         27         28
     1  C    0.002969  -0.004713  -0.600809  -0.036826
     2  C   -0.000346  -0.000436   0.274575  -0.011535
     3  C    0.000067   0.000519  -0.024378   0.013729
     4  H    0.000026   0.000059  -0.021347  -0.005423
     5  H    0.000001  -0.000023   0.009482   0.000641
     6  H   -0.000004   0.000017   0.001692   0.000225
     7  N    0.000252   0.000308  -0.348581  -0.002586
     8  H   -0.000044   0.000146   0.025458  -0.001175
     9  H   -0.000882  -0.000364  -0.073843  -0.004442
    10  H    0.000011   0.000350   0.008289   0.006305
    11  O    0.000019  -0.000060  -0.031194  -0.000575
    12  H    0.000043  -0.000140  -0.016938  -0.000319
    13  O    0.000536  -0.000232   0.186936  -0.002318
    14  H   -0.003855   0.021710  -0.011026  -0.003577
    15  C    0.001072  -0.095841  -0.080701   0.011740
    16  O   -0.073221   0.004738   0.104209  -0.024942
    17  H   -0.000473   0.002258  -0.003810   0.001207
    18  H   -0.000224  -0.018963  -0.001015   0.002391
    19  H    0.012193  -0.014657   0.008893  -0.001626
    20  C    0.292711  -0.153425  -0.398290  -0.014762
    21  H   -0.000186  -0.007074  -0.045748   0.004468
    22  N    0.006026  -0.118085  -0.438627  -0.032616
    23  C   -0.089058   0.606072   0.250872  -0.035870
    24  H    0.220561  -0.011097  -0.012539  -0.000174
    25  O    8.069490   0.005969  -0.013071  -0.002290
    26  H    0.005969   0.539618   0.037138  -0.001823
    27  Cu  -0.013071   0.037138  29.943076   0.174372
    28  Cl  -0.002290  -0.001823   0.174372  17.454966
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.030940   0.023033   0.000034   0.000799  -0.001013   0.000061
     2  C    0.023033   0.001228  -0.007978   0.001949  -0.001766  -0.001362
     3  C    0.000034  -0.007978   0.001207  -0.001907   0.001887   0.001058
     4  H    0.000799   0.001949  -0.001907   0.000081  -0.000120  -0.000052
     5  H   -0.001013  -0.001766   0.001887  -0.000120  -0.000121   0.000139
     6  H    0.000061  -0.001362   0.001058  -0.000052   0.000139   0.000011
     7  N   -0.014390   0.000254   0.002168   0.000470   0.000059   0.000166
     8  H    0.003158   0.003432  -0.003168   0.000102  -0.000074  -0.000159
     9  H   -0.002245  -0.000580   0.001443   0.000057  -0.000055  -0.000004
    10  H    0.001414  -0.001209   0.000214  -0.000116   0.000153   0.000006
    11  O   -0.000479  -0.005206   0.003229  -0.000234   0.000156   0.000137
    12  H    0.000805   0.001478  -0.001293   0.000076  -0.000059  -0.000076
    13  O    0.004363  -0.013426   0.006432  -0.000722   0.000439   0.000034
    14  H    0.000054   0.000005  -0.000038   0.000011  -0.000001  -0.000003
    15  C    0.001182  -0.000495   0.000041  -0.000036   0.000029  -0.000001
    16  O    0.001905  -0.001974   0.000465  -0.000189   0.000083   0.000025
    17  H    0.000692  -0.000379   0.000041  -0.000072   0.000015   0.000010
    18  H   -0.000050  -0.000009   0.000023  -0.000001   0.000000   0.000000
    19  H    0.000006  -0.000029   0.000010  -0.000004   0.000000   0.000000
    20  C   -0.006282   0.004843  -0.000284   0.000198  -0.000077   0.000004
    21  H   -0.001836   0.000710   0.000283  -0.000035  -0.000015   0.000019
    22  N   -0.004043   0.006201  -0.002043   0.000670  -0.000156  -0.000041
    23  C    0.002261  -0.002346   0.000040  -0.000012  -0.000019  -0.000010
    24  H   -0.000065   0.000056  -0.000011   0.000002  -0.000001   0.000000
    25  O    0.000170  -0.000083  -0.000004  -0.000003   0.000001   0.000000
    26  H    0.000247  -0.000326   0.000054  -0.000014   0.000002   0.000001
    27  Cu   0.017611  -0.005054  -0.003253  -0.000512   0.000303  -0.000054
    28  Cl   0.001573  -0.002964   0.000935  -0.000025   0.000243  -0.000010
               7          8          9         10         11         12
     1  C   -0.014390   0.003158  -0.002245   0.001414  -0.000479   0.000805
     2  C    0.000254   0.003432  -0.000580  -0.001209  -0.005206   0.001478
     3  C    0.002168  -0.003168   0.001443   0.000214   0.003229  -0.001293
     4  H    0.000470   0.000102   0.000057  -0.000116  -0.000234   0.000076
     5  H    0.000059  -0.000074  -0.000055   0.000153   0.000156  -0.000059
     6  H    0.000166  -0.000159  -0.000004   0.000006   0.000137  -0.000076
     7  N    0.140238  -0.002252  -0.003207  -0.002072   0.000835  -0.000310
     8  H   -0.002252   0.002670   0.000157  -0.000312  -0.000648   0.000303
     9  H   -0.003207   0.000157  -0.002900   0.000522   0.000072  -0.000032
    10  H   -0.002072  -0.000312   0.000522  -0.002764   0.000039  -0.000016
    11  O    0.000835  -0.000648   0.000072   0.000039   0.002922  -0.001231
    12  H   -0.000310   0.000303  -0.000032  -0.000016  -0.001231   0.001227
    13  O   -0.015781  -0.000876   0.000289   0.000194   0.001021  -0.000159
    14  H    0.000317  -0.000005  -0.000032  -0.000053  -0.000003  -0.000001
    15  C   -0.000533   0.000009   0.000274   0.000026   0.000005   0.000003
    16  O   -0.004897  -0.000128   0.000857   0.000057   0.000065  -0.000009
    17  H    0.000161  -0.000020   0.000071  -0.000030  -0.000011  -0.000002
    18  H   -0.000134   0.000002  -0.000010   0.000014   0.000003   0.000000
    19  H   -0.000066  -0.000001   0.000013   0.000008   0.000001   0.000000
    20  C   -0.000932   0.000355  -0.001154   0.000253  -0.000001  -0.000023
    21  H   -0.001187   0.000044  -0.000086   0.000080   0.000120  -0.000015
    22  N    0.008621   0.000300  -0.000757  -0.000222  -0.000207  -0.000022
    23  C    0.002942  -0.000259   0.000141  -0.000261  -0.000101   0.000009
    24  H    0.000016   0.000003  -0.000018  -0.000002  -0.000001   0.000000
    25  O   -0.000040  -0.000004   0.000066   0.000000   0.000000   0.000001
    26  H    0.000143  -0.000018   0.000024  -0.000017   0.000001  -0.000002
    27  Cu  -0.028160  -0.000655   0.003933   0.001073  -0.001489   0.000435
    28  Cl  -0.007255  -0.000147   0.000292  -0.000243   0.000011   0.000036
              13         14         15         16         17         18
     1  C    0.004363   0.000054   0.001182   0.001905   0.000692  -0.000050
     2  C   -0.013426   0.000005  -0.000495  -0.001974  -0.000379  -0.000009
     3  C    0.006432  -0.000038   0.000041   0.000465   0.000041   0.000023
     4  H   -0.000722   0.000011  -0.000036  -0.000189  -0.000072  -0.000001
     5  H    0.000439  -0.000001   0.000029   0.000083   0.000015   0.000000
     6  H    0.000034  -0.000003  -0.000001   0.000025   0.000010   0.000000
     7  N   -0.015781   0.000317  -0.000533  -0.004897   0.000161  -0.000134
     8  H   -0.000876  -0.000005   0.000009  -0.000128  -0.000020   0.000002
     9  H    0.000289  -0.000032   0.000274   0.000857   0.000071  -0.000010
    10  H    0.000194  -0.000053   0.000026   0.000057  -0.000030   0.000014
    11  O    0.001021  -0.000003   0.000005   0.000065  -0.000011   0.000003
    12  H   -0.000159  -0.000001   0.000003  -0.000009  -0.000002   0.000000
    13  O    0.066373  -0.000266   0.001314   0.004831   0.000154   0.000141
    14  H   -0.000266  -0.000250  -0.000911  -0.000300  -0.000091  -0.000026
    15  C    0.001314  -0.000911  -0.004742   0.001483  -0.000116   0.001278
    16  O    0.004831  -0.000300   0.001483   0.008501  -0.000319   0.000276
    17  H    0.000154  -0.000091  -0.000116  -0.000319  -0.003221   0.000208
    18  H    0.000141  -0.000026   0.001278   0.000276   0.000208  -0.000134
    19  H    0.000066   0.000011   0.001330   0.000117   0.000026   0.000095
    20  C   -0.001716   0.001674  -0.000384   0.003052   0.001408  -0.001201
    21  H    0.001924   0.000068   0.002038   0.000621   0.000693  -0.000058
    22  N   -0.017092   0.000537   0.000018  -0.006943  -0.002204   0.000257
    23  C   -0.003763   0.000081  -0.000211  -0.004230  -0.000924  -0.001099
    24  H   -0.000075   0.000024  -0.000772  -0.000101   0.000010  -0.000053
    25  O    0.000117  -0.000045   0.001063   0.000363   0.000000   0.000073
    26  H   -0.000114  -0.000120  -0.002408  -0.000622  -0.000409   0.000070
    27  Cu  -0.016734  -0.000523   0.001454  -0.004237   0.001458   0.000144
    28  Cl   0.002640   0.000378  -0.000753   0.001595  -0.000326   0.000138
              19         20         21         22         23         24
     1  C    0.000006  -0.006282  -0.001836  -0.004043   0.002261  -0.000065
     2  C   -0.000029   0.004843   0.000710   0.006201  -0.002346   0.000056
     3  C    0.000010  -0.000284   0.000283  -0.002043   0.000040  -0.000011
     4  H   -0.000004   0.000198  -0.000035   0.000670  -0.000012   0.000002
     5  H    0.000000  -0.000077  -0.000015  -0.000156  -0.000019  -0.000001
     6  H    0.000000   0.000004   0.000019  -0.000041  -0.000010   0.000000
     7  N   -0.000066  -0.000932  -0.001187   0.008621   0.002942   0.000016
     8  H   -0.000001   0.000355   0.000044   0.000300  -0.000259   0.000003
     9  H    0.000013  -0.001154  -0.000086  -0.000757   0.000141  -0.000018
    10  H    0.000008   0.000253   0.000080  -0.000222  -0.000261  -0.000002
    11  O    0.000001  -0.000001   0.000120  -0.000207  -0.000101  -0.000001
    12  H    0.000000  -0.000023  -0.000015  -0.000022   0.000009   0.000000
    13  O    0.000066  -0.001716   0.001924  -0.017092  -0.003763  -0.000075
    14  H    0.000011   0.001674   0.000068   0.000537   0.000081   0.000024
    15  C    0.001330  -0.000384   0.002038   0.000018  -0.000211  -0.000772
    16  O    0.000117   0.003052   0.000621  -0.006943  -0.004230  -0.000101
    17  H    0.000026   0.001408   0.000693  -0.002204  -0.000924   0.000010
    18  H    0.000095  -0.001201  -0.000058   0.000257  -0.001099  -0.000053
    19  H   -0.000023  -0.000637  -0.000016   0.000042  -0.001067  -0.000089
    20  C   -0.000637  -0.022356  -0.002993  -0.003631   0.017460   0.000176
    21  H   -0.000016  -0.002993  -0.002704  -0.003160  -0.000983  -0.000038
    22  N    0.000042  -0.003631  -0.003160   0.146299  -0.005394  -0.000181
    23  C   -0.001067   0.017460  -0.000983  -0.005394  -0.005065   0.001131
    24  H   -0.000089   0.000176  -0.000038  -0.000181   0.001131   0.000461
    25  O    0.000051   0.000837   0.000067   0.000663  -0.002055  -0.000343
    26  H   -0.000063   0.003759   0.000237  -0.002603   0.002186   0.000218
    27  Cu  -0.000020   0.010013   0.002798  -0.023531  -0.004260   0.000002
    28  Cl   0.000069  -0.001899   0.000579  -0.011510   0.000764   0.000012
              25         26         27         28
     1  C    0.000170   0.000247   0.017611   0.001573
     2  C   -0.000083  -0.000326  -0.005054  -0.002964
     3  C   -0.000004   0.000054  -0.003253   0.000935
     4  H   -0.000003  -0.000014  -0.000512  -0.000025
     5  H    0.000001   0.000002   0.000303   0.000243
     6  H    0.000000   0.000001  -0.000054  -0.000010
     7  N   -0.000040   0.000143  -0.028160  -0.007255
     8  H   -0.000004  -0.000018  -0.000655  -0.000147
     9  H    0.000066   0.000024   0.003933   0.000292
    10  H    0.000000  -0.000017   0.001073  -0.000243
    11  O    0.000000   0.000001  -0.001489   0.000011
    12  H    0.000001  -0.000002   0.000435   0.000036
    13  O    0.000117  -0.000114  -0.016734   0.002640
    14  H   -0.000045  -0.000120  -0.000523   0.000378
    15  C    0.001063  -0.002408   0.001454  -0.000753
    16  O    0.000363  -0.000622  -0.004237   0.001595
    17  H    0.000000  -0.000409   0.001458  -0.000326
    18  H    0.000073   0.000070   0.000144   0.000138
    19  H    0.000051  -0.000063  -0.000020   0.000069
    20  C    0.000837   0.003759   0.010013  -0.001899
    21  H    0.000067   0.000237   0.002798   0.000579
    22  N    0.000663  -0.002603  -0.023531  -0.011510
    23  C   -0.002055   0.002186  -0.004260   0.000764
    24  H   -0.000343   0.000218   0.000002   0.000012
    25  O   -0.000144  -0.000265  -0.000883   0.000033
    26  H   -0.000265   0.002571  -0.000406   0.000045
    27  Cu  -0.000883  -0.000406   0.801728   0.009234
    28  Cl   0.000033   0.000045   0.009234   0.087407
 Mulliken charges and spin densities:
               1          2
     1  C    0.707946  -0.001976
     2  C   -0.047042  -0.001996
     3  C   -0.501790  -0.000414
     4  H    0.190351   0.000362
     5  H    0.187531   0.000032
     6  H    0.168848  -0.000101
     7  N   -0.616757   0.075172
     8  H    0.215970   0.001808
     9  H    0.424104  -0.002869
    10  H    0.380671  -0.003262
    11  O   -0.414490  -0.000993
    12  H    0.445588   0.001122
    13  O   -0.421272   0.019610
    14  H    0.193805   0.000492
    15  C   -0.490266   0.000189
    16  O   -0.449359   0.000345
    17  H    0.379829  -0.003178
    18  H    0.184526  -0.000051
    19  H    0.157923  -0.000168
    20  C    0.664229   0.000461
    21  H    0.410847  -0.002845
    22  N   -0.529295   0.079867
    23  C   -0.068973  -0.005044
    24  H    0.437577   0.000361
    25  O   -0.428295  -0.000363
    26  H    0.208030   0.002172
    27  Cu   0.096925   0.760416
    28  Cl  -0.487164   0.080852
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.707946  -0.001976
     2  C    0.168928  -0.000188
     3  C    0.044942  -0.000122
     7  N    0.188018   0.069041
    11  O    0.031099   0.000130
    13  O   -0.421272   0.019610
    15  C    0.045988   0.000461
    16  O   -0.449359   0.000345
    20  C    0.664229   0.000461
    22  N    0.261381   0.073843
    23  C    0.139057  -0.002872
    25  O    0.009282  -0.000002
    27  Cu   0.096925   0.760416
    28  Cl  -0.487164   0.080852
 APT charges:
               1
     1  C    1.609041
     2  C    0.257172
     3  C    0.035371
     4  H    0.021698
     5  H    0.018986
     6  H    0.026182
     7  N   -0.681278
     8  H   -0.004284
     9  H    0.252899
    10  H    0.265290
    11  O   -0.979659
    12  H    0.448396
    13  O   -1.208467
    14  H    0.039393
    15  C    0.026603
    16  O   -1.171975
    17  H    0.256238
    18  H    0.014242
    19  H    0.020295
    20  C    1.573072
    21  H    0.248363
    22  N   -0.682111
    23  C    0.268550
    24  H    0.439381
    25  O   -0.974190
    26  H   -0.012283
    27  Cu   1.804584
    28  Cl  -0.911508
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.609041
     2  C    0.252888
     3  C    0.102237
     7  N   -0.163089
    11  O   -0.531264
    13  O   -1.208467
    15  C    0.100533
    16  O   -1.171975
    20  C    1.573072
    22  N   -0.177509
    23  C    0.256267
    25  O   -0.534810
    27  Cu   1.804584
    28  Cl  -0.911508
 Electronic spatial extent (au):  <R**2>=           3859.5424
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.2491    Y=             -7.3325    Z=             -1.4967  Tot=              8.1585
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -20.0712   YY=           -107.7575   ZZ=            -87.6211
   XY=             -7.6085   XZ=            -19.7882   YZ=              0.9065
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             51.7454   YY=            -35.9409   ZZ=            -15.8045
   XY=             -7.6085   XZ=            -19.7882   YZ=              0.9065
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -35.9212  YYY=            -70.3326  ZZZ=            -11.1121  XYY=            -10.5927
  XXY=            -75.4784  XXZ=              2.2579  XZZ=             -5.5407  YZZ=              8.4658
  YYZ=             -1.2653  XYZ=              9.5237
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1963.8771 YYYY=          -1401.0982 ZZZZ=           -408.6973 XXXY=            -18.0630
 XXXZ=            -64.9567 YYYX=            -54.0818 YYYZ=             -2.1394 ZZZX=            -63.8404
 ZZZY=              7.6630 XXYY=           -543.0864 XXZZ=           -572.7534 YYZZ=           -298.6621
 XXYZ=            -10.4445 YYXZ=            -41.8190 ZZXY=              0.1490
 N-N= 1.579994650736D+03 E-N=-9.667313375407D+03  KE= 2.739163649550D+03
  Exact polarizability: 174.839   1.668 156.160  -7.990   1.455 134.250
 Approx polarizability: 147.768   1.028 136.662  -7.178   1.158 124.574
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00192      -2.16176      -0.77137      -0.72109
     2  C(13)             -0.00209      -2.34573      -0.83701      -0.78245
     3  C(13)             -0.00010      -0.11371      -0.04058      -0.03793
     4  H(1)              -0.00003      -0.11911      -0.04250      -0.03973
     5  H(1)               0.00003       0.11277       0.04024       0.03762
     6  H(1)               0.00004       0.17716       0.06322       0.05910
     7  N(14)              0.07002      22.62458       8.07301       7.54675
     8  H(1)               0.00088       3.93726       1.40491       1.31333
     9  H(1)              -0.00122      -5.44929      -1.94444      -1.81769
    10  H(1)              -0.00154      -6.88702      -2.45746      -2.29726
    11  O(17)              0.00377      -2.28420      -0.81506      -0.76193
    12  H(1)               0.00037       1.64894       0.58838       0.55003
    13  O(17)              0.04893     -29.65918     -10.58313      -9.89324
    14  H(1)              -0.00002      -0.07954      -0.02838      -0.02653
    15  C(13)             -0.00003      -0.03718      -0.01327      -0.01240
    16  O(17)              0.00598      -3.62656      -1.29405      -1.20969
    17  H(1)              -0.00153      -6.81799      -2.43283      -2.27424
    18  H(1)              -0.00002      -0.07268      -0.02593      -0.02424
    19  H(1)               0.00001       0.05177       0.01847       0.01727
    20  C(13)              0.00014       0.15434       0.05507       0.05148
    21  H(1)              -0.00110      -4.89752      -1.74756      -1.63364
    22  N(14)              0.06962      22.49561       8.02699       7.50373
    23  C(13)             -0.00208      -2.34178      -0.83560      -0.78113
    24  H(1)               0.00008       0.33548       0.11971       0.11190
    25  O(17)              0.00022      -0.13054      -0.04658      -0.04354
    26  H(1)               0.00107       4.79926       1.71249       1.60086
    27  Cu(63)             0.01789      21.22146       7.57234       7.07872
    28  Cl(35)             0.04972      21.80186       7.77945       7.27232
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006538     -0.002947     -0.003591
     2   Atom        0.008449     -0.002995     -0.005455
     3   Atom        0.005161     -0.002711     -0.002449
     4   Atom        0.005113     -0.002515     -0.002598
     5   Atom        0.003251     -0.001463     -0.001788
     6   Atom        0.002926     -0.001508     -0.001418
     7   Atom        0.046894     -0.075850      0.028957
     8   Atom        0.003210     -0.001938     -0.001272
     9   Atom       -0.003865     -0.010813      0.014679
    10   Atom        0.000312      0.002541     -0.002853
    11   Atom        0.003324      0.000218     -0.003542
    12   Atom        0.001395     -0.000036     -0.001359
    13   Atom       -0.001178      0.031411     -0.030233
    14   Atom        0.005988     -0.002637     -0.003351
    15   Atom        0.005351     -0.002699     -0.002652
    16   Atom        0.004573     -0.002992     -0.001581
    17   Atom       -0.000915     -0.004016      0.004930
    18   Atom        0.003285     -0.001723     -0.001562
    19   Atom        0.002874     -0.001427     -0.001447
    20   Atom        0.003305     -0.002131     -0.001174
    21   Atom       -0.003989     -0.002452      0.006440
    22   Atom        0.029280     -0.055075      0.025796
    23   Atom        0.008324     -0.003100     -0.005225
    24   Atom        0.001153     -0.000110     -0.001043
    25   Atom        0.001527     -0.000518     -0.001009
    26   Atom        0.002705     -0.000805     -0.001901
    27   Atom        0.729260     -0.094915     -0.634345
    28   Atom       -0.202701      0.427358     -0.224657
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.008235     -0.004305      0.006830
     2   Atom        0.005788     -0.001991      0.001596
     3   Atom       -0.000898      0.000436      0.000157
     4   Atom       -0.002584      0.002262     -0.000717
     5   Atom       -0.001526     -0.000748      0.000162
     6   Atom        0.000082      0.000485     -0.000002
     7   Atom        0.003589     -0.115966     -0.003644
     8   Atom        0.002817     -0.002641     -0.000797
     9   Atom       -0.000575     -0.007994     -0.008109
    10   Atom       -0.008772     -0.012684      0.008770
    11   Atom        0.006217     -0.000758      0.002289
    12   Atom        0.001986      0.000176      0.000288
    13   Atom        0.083675      0.056867      0.057462
    14   Atom        0.002297      0.000980      0.000461
    15   Atom        0.000305     -0.000182      0.000072
    16   Atom       -0.018421      0.020617     -0.016048
    17   Atom        0.003608     -0.015362     -0.007082
    18   Atom        0.000786     -0.001480     -0.000084
    19   Atom       -0.000303      0.000322      0.000041
    20   Atom       -0.007100      0.001711     -0.004095
    21   Atom       -0.001056     -0.006704      0.015071
    22   Atom       -0.048055     -0.106501      0.047905
    23   Atom       -0.006543     -0.001019     -0.000193
    24   Atom       -0.001735      0.000672     -0.000487
    25   Atom       -0.002752      0.001208     -0.001266
    26   Atom       -0.003545     -0.001543      0.001098
    27   Atom        0.581276     -3.158425      1.456519
    28   Atom        0.127623      0.008507      0.038189
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0140    -1.876    -0.669    -0.626 -0.4016  0.6798 -0.6136
     1 C(13)  Bbb     0.0027     0.358     0.128     0.120 -0.2826  0.5453  0.7892
              Bcc     0.0113     1.517     0.541     0.506  0.8711  0.4904 -0.0269
 
              Baa    -0.0077    -1.035    -0.369    -0.345  0.3119 -0.6246  0.7160
     2 C(13)  Bbb    -0.0032    -0.435    -0.155    -0.145 -0.2210  0.6852  0.6940
              Bcc     0.0110     1.471     0.525     0.491  0.9241  0.3746 -0.0757
 
              Baa    -0.0029    -0.390    -0.139    -0.130  0.1227  0.8978 -0.4230
     3 C(13)  Bbb    -0.0024    -0.319    -0.114    -0.106 -0.0015  0.4264  0.9045
              Bcc     0.0053     0.709     0.253     0.237  0.9924 -0.1104  0.0537
 
              Baa    -0.0033    -1.767    -0.631    -0.590  0.2357  0.9496  0.2067
     4 H(1)   Bbb    -0.0032    -1.713    -0.611    -0.571 -0.2979 -0.1319  0.9455
              Bcc     0.0065     3.481     1.242     1.161  0.9250 -0.2844  0.2518
 
              Baa    -0.0020    -1.046    -0.373    -0.349  0.3000  0.7150  0.6315
     5 H(1)   Bbb    -0.0018    -0.985    -0.351    -0.329 -0.0799 -0.6408  0.7635
              Bcc     0.0038     2.031     0.725     0.677  0.9506 -0.2795 -0.1352
 
              Baa    -0.0015    -0.807    -0.288    -0.269 -0.0465  0.9638  0.2627
     6 H(1)   Bbb    -0.0015    -0.784    -0.280    -0.261 -0.1007 -0.2661  0.9587
              Bcc     0.0030     1.591     0.568     0.531  0.9938  0.0181  0.1094
 
              Baa    -0.0784    -3.024    -1.079    -1.009  0.6746  0.0960  0.7319
     7 N(14)  Bbb    -0.0759    -2.929    -1.045    -0.977 -0.0814  0.9951 -0.0554
              Bcc     0.1544     5.953     2.124     1.986  0.7337  0.0222 -0.6791
 
              Baa    -0.0033    -1.754    -0.626    -0.585 -0.4803  0.8227 -0.3041
     8 H(1)   Bbb    -0.0023    -1.208    -0.431    -0.403  0.1971  0.4390  0.8766
              Bcc     0.0056     2.963     1.057     0.988  0.8547  0.3611 -0.3730
 
              Baa    -0.0141    -7.521    -2.684    -2.509  0.3133  0.8877  0.3372
     9 H(1)   Bbb    -0.0054    -2.874    -1.025    -0.959  0.8979 -0.3926  0.1991
              Bcc     0.0195    10.395     3.709     3.467 -0.3091 -0.2404  0.9201
 
              Baa    -0.0141    -7.527    -2.686    -2.511  0.6338 -0.0718  0.7702
    10 H(1)   Bbb    -0.0061    -3.250    -1.160    -1.084  0.4819  0.8154 -0.3206
              Bcc     0.0202    10.778     3.846     3.595  0.6050 -0.5744 -0.5514
 
              Baa    -0.0064     0.466     0.166     0.156 -0.4542  0.6377 -0.6221
    11 O(17)  Bbb    -0.0018     0.130     0.046     0.043 -0.4334  0.4519  0.7797
              Bcc     0.0082    -0.596    -0.213    -0.199  0.7784  0.6238  0.0711
 
              Baa    -0.0015    -0.823    -0.294    -0.275 -0.4043  0.6548 -0.6386
    12 H(1)   Bbb    -0.0013    -0.678    -0.242    -0.226 -0.4159  0.4902  0.7660
              Bcc     0.0028     1.501     0.536     0.501  0.8146  0.5753  0.0741
 
              Baa    -0.0761     5.504     1.964     1.836  0.7523 -0.2628 -0.6041
    13 O(17)  Bbb    -0.0627     4.538     1.619     1.514 -0.3018  0.6777 -0.6706
              Bcc     0.1388   -10.042    -3.583    -3.350  0.5856  0.6868  0.4306
 
              Baa    -0.0036    -1.911    -0.682    -0.637  0.0307 -0.4977  0.8668
    14 H(1)   Bbb    -0.0031    -1.650    -0.589    -0.550 -0.2632  0.8326  0.4874
              Bcc     0.0067     3.561     1.271     1.188  0.9643  0.2431  0.1054
 
              Baa    -0.0028    -0.371    -0.132    -0.124 -0.0436  0.8122 -0.5817
    15 C(13)  Bbb    -0.0026    -0.349    -0.124    -0.116 -0.0037  0.5821  0.8131
              Bcc     0.0054     0.720     0.257     0.240  0.9990  0.0376 -0.0223
 
              Baa    -0.0194     1.401     0.500     0.467 -0.6229  0.0635  0.7797
    16 O(17)  Bbb    -0.0178     1.291     0.461     0.430  0.4405  0.8521  0.2826
              Bcc     0.0372    -2.691    -0.960    -0.898  0.6465 -0.5195  0.5587
 
              Baa    -0.0140    -7.471    -2.666    -2.492  0.7194  0.2097  0.6622
    17 H(1)   Bbb    -0.0061    -3.277    -1.169    -1.093 -0.3589  0.9284  0.0959
              Bcc     0.0201    10.748     3.835     3.585 -0.5947 -0.3066  0.7432
 
              Baa    -0.0021    -1.096    -0.391    -0.366  0.2988 -0.5026  0.8112
    18 H(1)   Bbb    -0.0018    -0.937    -0.334    -0.313  0.0201  0.8532  0.5212
              Bcc     0.0038     2.033     0.726     0.678  0.9541  0.1395 -0.2650
 
              Baa    -0.0015    -0.813    -0.290    -0.271 -0.1000 -0.6360  0.7652
    19 H(1)   Bbb    -0.0014    -0.744    -0.266    -0.248  0.0063  0.7686  0.6397
              Bcc     0.0029     1.557     0.556     0.519  0.9950 -0.0688  0.0728
 
              Baa    -0.0080    -1.072    -0.382    -0.357  0.4527  0.8098  0.3731
    20 C(13)  Bbb    -0.0015    -0.207    -0.074    -0.069 -0.4879 -0.1253  0.8638
              Bcc     0.0095     1.279     0.456     0.427  0.7463 -0.5731  0.3384
 
              Baa    -0.0148    -7.874    -2.810    -2.626 -0.3111  0.7253 -0.6141
    21 H(1)   Bbb    -0.0045    -2.411    -0.860    -0.804  0.9161  0.4008  0.0093
              Bcc     0.0193    10.285     3.670     3.431 -0.2528  0.5597  0.7892
 
              Baa    -0.0791    -3.049    -1.088    -1.017  0.6461 -0.1846  0.7406
    22 N(14)  Bbb    -0.0768    -2.963    -1.057    -0.988  0.3501  0.9339 -0.0727
              Bcc     0.1559     6.012     2.145     2.005  0.6782 -0.3062 -0.6680
 
              Baa    -0.0064    -0.858    -0.306    -0.286  0.3857  0.7944  0.4691
    23 C(13)  Bbb    -0.0050    -0.664    -0.237    -0.222 -0.1524 -0.4466  0.8816
              Bcc     0.0113     1.522     0.543     0.508  0.9099 -0.4116 -0.0512
 
              Baa    -0.0013    -0.708    -0.253    -0.236  0.5431  0.8287  0.1351
    24 H(1)   Bbb    -0.0012    -0.658    -0.235    -0.219 -0.2617  0.0142  0.9650
              Bcc     0.0026     1.366     0.487     0.455  0.7978 -0.5595  0.2246
 
              Baa    -0.0025     0.184     0.066     0.061  0.4653  0.8272  0.3152
    25 O(17)  Bbb    -0.0015     0.107     0.038     0.036 -0.4422 -0.0912  0.8923
              Bcc     0.0040    -0.291    -0.104    -0.097  0.7668 -0.5545  0.3233
 
              Baa    -0.0030    -1.615    -0.576    -0.539  0.4838  0.8578 -0.1735
    26 H(1)   Bbb    -0.0024    -1.264    -0.451    -0.422  0.3043  0.0210  0.9523
              Bcc     0.0054     2.879     1.027     0.960  0.8206 -0.5136 -0.2509
 
              Baa    -3.7955  -537.372  -191.748  -179.248  0.5621 -0.3779  0.7357
    27 Cu(63) Bbb     0.4478    63.404    22.624    21.149  0.3531  0.9140  0.1997
              Bcc     3.3477   473.968   169.124   158.099  0.7479 -0.1475 -0.6472
 
              Baa    -0.2283   -11.950    -4.264    -3.986  0.7984 -0.1211 -0.5898
    28 Cl(35) Bbb    -0.2261   -11.836    -4.223    -3.948  0.5710 -0.1586  0.8055
              Bcc     0.4545    23.786     8.488     7.934  0.1910  0.9799  0.0575
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul  2 00:51:31 2021, MaxMem=  4294967296 cpu:        29.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.27829626D+00-2.88480915D+00-5.88861348D-01
 Polarizability= 1.74839330D+02 1.66797821D+00 1.56160286D+02
                -7.99000255D+00 1.45460874D+00 1.34250114D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -15.9317  -11.2013   -8.9332   -0.0063   -0.0013    0.0039
 Low frequencies ---   26.4031   35.1993   47.2683
 Diagonal vibrational polarizability:
      846.0973179     326.1213218     649.0512244
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     26.2218                34.2311                46.8627
 Red. masses --      6.6184                 5.7394                 5.4670
 Frc consts  --      0.0027                 0.0040                 0.0071
 IR Inten    --     23.1203                16.3643                 3.3319
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.07  -0.08    -0.07   0.01  -0.02    -0.01   0.02  -0.06
     2   6     0.04  -0.01   0.06    -0.08   0.07  -0.08     0.02  -0.08   0.06
     3   6     0.07   0.11   0.21     0.05   0.13  -0.18    -0.16  -0.14   0.24
     4   1     0.07   0.18   0.25     0.14   0.06  -0.17    -0.30  -0.02   0.24
     5   1     0.13   0.05   0.30     0.05   0.18  -0.23    -0.16  -0.24   0.34
     6   1     0.03   0.21   0.18     0.03   0.18  -0.22    -0.15  -0.19   0.29
     7   7     0.10  -0.14   0.09    -0.07  -0.01  -0.01     0.01   0.00  -0.04
     8   1     0.04  -0.07   0.02    -0.19   0.13  -0.11     0.17  -0.19   0.09
     9   1     0.11  -0.25   0.02    -0.14  -0.05   0.00     0.08   0.06  -0.04
    10   1     0.16  -0.15   0.20    -0.02  -0.01   0.00    -0.03   0.00  -0.06
    11   8    -0.16   0.18  -0.16    -0.11   0.06  -0.07     0.00   0.02  -0.07
    12   1    -0.15   0.20  -0.15    -0.15   0.12  -0.13     0.03  -0.05  -0.02
    13   8    -0.08   0.04  -0.10    -0.03  -0.07   0.06    -0.05   0.10  -0.13
    14   1    -0.06   0.06   0.07     0.03   0.06  -0.22     0.04   0.01  -0.13
    15   6     0.00   0.08   0.08    -0.01   0.03  -0.21     0.02  -0.04  -0.07
    16   8     0.03  -0.05   0.01     0.10   0.03   0.04    -0.05   0.06   0.02
    17   1     0.02  -0.05   0.01    -0.13  -0.07  -0.05     0.02  -0.11  -0.08
    18   1     0.00   0.10   0.09    -0.08  -0.03  -0.26     0.02  -0.12  -0.10
    19   1     0.01   0.13   0.10     0.04   0.07  -0.25     0.01  -0.02  -0.05
    20   6     0.06   0.00   0.04     0.10   0.08   0.02    -0.02   0.06   0.07
    21   1     0.08  -0.08   0.05    -0.08  -0.10   0.04     0.01  -0.11   0.01
    22   7     0.05  -0.05   0.03    -0.07  -0.06  -0.01     0.00  -0.07  -0.03
    23   6     0.07   0.02   0.05    -0.01   0.00  -0.05    -0.01  -0.04   0.02
    24   1     0.12   0.10   0.10     0.19   0.24   0.03     0.03   0.14   0.21
    25   8     0.09   0.06   0.08     0.20   0.21   0.05     0.00   0.16   0.17
    26   1     0.13   0.05   0.07    -0.05  -0.03  -0.03    -0.02  -0.10   0.09
    27  29     0.04  -0.07   0.02    -0.03  -0.07   0.04    -0.02   0.01  -0.09
    28  17    -0.15  -0.01  -0.16     0.05  -0.09   0.11     0.15  -0.05   0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --     67.7133                89.8367               109.7249
 Red. masses --      4.8362                 4.4869                 6.9071
 Frc consts  --      0.0131                 0.0213                 0.0490
 IR Inten    --     16.9585                28.6535                12.5637
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.01   0.05     0.00  -0.01  -0.01    -0.02  -0.05   0.02
     2   6     0.00   0.07   0.01     0.04   0.00   0.00     0.04  -0.01   0.02
     3   6     0.02   0.06  -0.02     0.20   0.11  -0.06     0.12   0.07   0.02
     4   1     0.02   0.00  -0.07     0.31   0.06  -0.03     0.15   0.02   0.01
     5   1     0.06   0.12  -0.06     0.23   0.15  -0.08     0.20   0.11   0.02
     6   1    -0.01   0.07   0.02     0.17   0.20  -0.11     0.07   0.14   0.05
     7   7     0.02   0.06  -0.04     0.08  -0.14   0.06     0.09  -0.11   0.01
     8   1    -0.01   0.12   0.05    -0.07   0.04  -0.05     0.00   0.02   0.02
     9   1     0.03   0.09  -0.03     0.12  -0.30  -0.04     0.17  -0.23  -0.09
    10   1     0.06   0.08  -0.09     0.12  -0.17   0.24     0.13  -0.14   0.16
    11   8    -0.05  -0.04   0.17     0.06  -0.12   0.14    -0.09   0.02   0.00
    12   1    -0.02  -0.02   0.24     0.14  -0.19   0.28    -0.11   0.09  -0.02
    13   8    -0.08   0.00  -0.03    -0.08   0.10  -0.17     0.00  -0.13   0.05
    14   1    -0.24   0.12   0.23     0.10  -0.05  -0.11    -0.16   0.11   0.01
    15   6    -0.11   0.22   0.20     0.05  -0.10  -0.07    -0.07   0.12   0.07
    16   8    -0.07  -0.19  -0.12    -0.09   0.00  -0.05     0.10   0.37   0.15
    17   1     0.00  -0.02  -0.05     0.04   0.01  -0.01     0.02  -0.04  -0.09
    18   1    -0.09   0.33   0.26     0.06  -0.17  -0.10    -0.02   0.11   0.08
    19   1    -0.10   0.28   0.23     0.03  -0.13  -0.06    -0.09   0.18   0.15
    20   6     0.01  -0.02  -0.03    -0.06   0.02   0.01    -0.02   0.10   0.04
    21   1     0.11  -0.07  -0.01    -0.02   0.04  -0.04     0.09  -0.08  -0.06
    22   7     0.03  -0.01  -0.02     0.00   0.01  -0.02     0.02  -0.03  -0.07
    23   6     0.05   0.11   0.04    -0.03  -0.04  -0.01     0.01   0.05   0.02
    24   1     0.13   0.19   0.06    -0.02   0.09   0.15    -0.27  -0.31  -0.14
    25   8     0.06   0.05  -0.01    -0.05   0.10   0.10    -0.17  -0.12  -0.06
    26   1     0.20   0.20   0.03    -0.09  -0.10   0.02     0.10   0.07   0.07
    27  29    -0.01  -0.04  -0.07     0.01   0.01  -0.02    -0.01  -0.03  -0.11
    28  17     0.08  -0.06   0.03    -0.08   0.02   0.07     0.02  -0.05   0.09
                      7                      8                      9
                      A                      A                      A
 Frequencies --    118.8247               128.2044               133.4321
 Red. masses --      5.0376                 7.7552                 4.1461
 Frc consts  --      0.0419                 0.0751                 0.0435
 IR Inten    --     24.2920                 7.5191                 7.8297
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01  -0.04    -0.07   0.08  -0.06    -0.07  -0.04   0.00
     2   6     0.00  -0.06  -0.01    -0.08   0.05  -0.04    -0.05  -0.04   0.01
     3   6     0.09   0.01  -0.04    -0.13   0.01  -0.03    -0.01   0.00  -0.01
     4   1     0.18   0.04   0.04    -0.15   0.04  -0.02     0.02  -0.01   0.01
     5   1     0.05  -0.02  -0.03    -0.17  -0.02  -0.02     0.00   0.00  -0.01
     6   1     0.12   0.05  -0.14    -0.10  -0.03  -0.04    -0.02   0.02  -0.03
     7   7    -0.01  -0.12   0.11    -0.09   0.09  -0.06    -0.04  -0.08   0.03
     8   1    -0.08  -0.08  -0.07    -0.04   0.03  -0.03    -0.09  -0.03  -0.01
     9   1     0.00  -0.26   0.03    -0.18   0.21   0.04    -0.05  -0.13   0.01
    10   1    -0.05  -0.17   0.28    -0.06   0.14  -0.23    -0.04  -0.09   0.09
    11   8     0.11  -0.05  -0.06     0.06  -0.10   0.14    -0.07  -0.05   0.03
    12   1     0.12  -0.14  -0.05     0.16  -0.24   0.31    -0.06  -0.05   0.05
    13   8     0.02   0.10  -0.07    -0.18   0.27  -0.27    -0.08  -0.02  -0.03
    14   1    -0.28   0.07   0.02     0.01   0.01   0.01     0.28  -0.01   0.07
    15   6    -0.21   0.13   0.00     0.04   0.03   0.01     0.17  -0.04   0.03
    16   8    -0.02   0.01   0.06     0.23   0.13   0.16    -0.02   0.06  -0.02
    17   1    -0.19  -0.19  -0.14    -0.02  -0.07   0.03     0.07   0.45   0.33
    18   1    -0.27   0.17   0.00     0.01   0.05   0.00     0.21  -0.04   0.04
    19   1    -0.16   0.20  -0.02     0.06   0.07   0.00     0.12  -0.17   0.00
    20   6    -0.04   0.00   0.01     0.13  -0.01   0.03    -0.02   0.07  -0.02
    21   1    -0.20  -0.20   0.16     0.04  -0.09   0.08     0.17   0.42  -0.22
    22   7    -0.14  -0.10   0.01     0.03  -0.06   0.06     0.06   0.24   0.04
    23   6    -0.09   0.02   0.00     0.08  -0.01   0.02     0.02   0.10   0.01
    24   1    -0.04   0.00  -0.07     0.00  -0.25  -0.20    -0.04   0.04  -0.02
    25   8    -0.02  -0.01  -0.03     0.08  -0.16  -0.10    -0.05   0.04  -0.03
    26   1    -0.01   0.06   0.01     0.10   0.02   0.00    -0.08   0.08  -0.03
    27  29    -0.02   0.03   0.08     0.00  -0.05   0.03    -0.03  -0.04   0.04
    28  17     0.16  -0.01  -0.11    -0.04  -0.03   0.00     0.13  -0.05  -0.10
                     10                     11                     12
                      A                      A                      A
 Frequencies --    176.2168               196.2783               230.6772
 Red. masses --      8.9542                 7.5089                 1.5257
 Frc consts  --      0.1638                 0.1704                 0.0478
 IR Inten    --     49.1399                 5.1854                 1.4002
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.04     0.14   0.13   0.03    -0.03  -0.01  -0.01
     2   6    -0.05   0.00   0.04     0.04   0.10   0.03    -0.06   0.00  -0.03
     3   6     0.06   0.10   0.02     0.02   0.10   0.06    -0.04   0.06   0.03
     4   1     0.13   0.12   0.09     0.08   0.32   0.25     0.11   0.41   0.37
     5   1     0.05   0.07   0.04    -0.18  -0.09   0.14    -0.38  -0.27   0.17
     6   1     0.05   0.18  -0.06     0.14   0.09  -0.19     0.17   0.07  -0.42
     7   7    -0.04  -0.09   0.10    -0.02   0.13   0.07    -0.05  -0.03   0.01
     8   1    -0.14   0.00  -0.02     0.03   0.04  -0.02    -0.08  -0.02  -0.05
     9   1     0.09  -0.32  -0.06    -0.08   0.24   0.15    -0.06  -0.09  -0.02
    10   1    -0.05  -0.17   0.40     0.02   0.18  -0.09    -0.05  -0.05   0.07
    11   8     0.11  -0.01  -0.03     0.28   0.06  -0.03     0.00  -0.05   0.02
    12   1     0.06  -0.06  -0.12     0.23   0.00  -0.12    -0.03  -0.02  -0.02
    13   8     0.05   0.06   0.12     0.17   0.17   0.08    -0.01  -0.03   0.04
    14   1     0.18  -0.13   0.17    -0.04   0.07  -0.11    -0.04   0.12  -0.20
    15   6     0.10  -0.11   0.08    -0.01   0.02  -0.01     0.03   0.04  -0.03
    16   8     0.14  -0.14   0.13    -0.08   0.05  -0.04     0.00   0.00  -0.06
    17   1     0.07   0.03   0.13     0.01   0.17   0.08     0.04  -0.09  -0.08
    18   1     0.09  -0.06   0.10     0.09  -0.06  -0.01     0.15  -0.11  -0.05
    19   1     0.10  -0.20   0.02    -0.07   0.03   0.10    -0.03   0.11   0.14
    20   6     0.11  -0.08   0.06    -0.07   0.06  -0.03     0.02   0.00  -0.01
    21   1     0.08   0.05   0.03     0.09   0.14  -0.20     0.03  -0.09   0.05
    22   7     0.03   0.01   0.09     0.01   0.06  -0.07     0.05  -0.04  -0.01
    23   6     0.03  -0.04   0.07    -0.03   0.04  -0.03     0.06   0.00   0.00
    24   1     0.19   0.01  -0.12    -0.09   0.04   0.02     0.00  -0.03   0.06
    25   8     0.23  -0.06  -0.03    -0.10   0.05   0.00    -0.03  -0.03   0.02
    26   1    -0.02  -0.03   0.01    -0.03   0.01   0.00     0.09   0.00   0.02
    27  29    -0.20   0.10  -0.15    -0.05  -0.12   0.00     0.01   0.02   0.00
    28  17     0.00  -0.03  -0.03    -0.07  -0.21  -0.02     0.01   0.01   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    234.3968               240.9957               262.0717
 Red. masses --      1.1494                 2.2509                 2.6402
 Frc consts  --      0.0372                 0.0770                 0.1068
 IR Inten    --      2.0394                 9.5399                14.1302
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02     0.03  -0.01  -0.04    -0.03  -0.01  -0.06
     2   6     0.01   0.01  -0.02     0.07   0.01  -0.04    -0.08   0.04  -0.10
     3   6     0.00   0.02   0.02     0.03   0.01   0.03    -0.09   0.18   0.13
     4   1     0.06   0.21   0.20     0.09   0.25   0.23    -0.25   0.04  -0.07
     5   1    -0.17  -0.15   0.10    -0.17  -0.20   0.13     0.33   0.30   0.22
     6   1     0.11   0.02  -0.20     0.16   0.00  -0.23    -0.34   0.33   0.48
     7   7     0.01   0.01  -0.02     0.06   0.04  -0.06    -0.03  -0.04  -0.07
     8   1     0.02  -0.01  -0.02     0.11  -0.01  -0.02    -0.05   0.01  -0.10
     9   1     0.00   0.03  -0.01     0.04   0.11  -0.02    -0.06  -0.11  -0.09
    10   1     0.01   0.02  -0.04     0.06   0.06  -0.15     0.01  -0.05  -0.01
    11   8     0.00  -0.01   0.02    -0.02   0.00   0.03     0.10  -0.13   0.00
    12   1     0.00   0.01   0.01     0.00   0.05   0.06     0.00  -0.08  -0.16
    13   8     0.01  -0.03  -0.01     0.02  -0.07  -0.06     0.03  -0.05   0.05
    14   1     0.15  -0.26   0.47    -0.17   0.12  -0.27    -0.05  -0.03   0.02
    15   6    -0.02  -0.03   0.04    -0.07  -0.04   0.02    -0.03  -0.02   0.03
    16   8     0.01   0.02   0.01     0.01  -0.04   0.12     0.00   0.01   0.01
    17   1    -0.02   0.01   0.00    -0.04   0.16   0.16     0.00   0.02   0.01
    18   1    -0.35   0.33   0.08     0.21  -0.29   0.02     0.02  -0.02   0.05
    19   1     0.17  -0.18  -0.40    -0.24   0.02   0.35    -0.05  -0.03   0.07
    20   6    -0.01   0.00  -0.01    -0.03  -0.01   0.03    -0.01   0.00  -0.01
    21   1    -0.03   0.01   0.00    -0.05   0.17  -0.09    -0.02   0.03  -0.03
    22   7    -0.03   0.01   0.00    -0.07   0.08   0.03    -0.01   0.01  -0.02
    23   6    -0.03  -0.01  -0.02    -0.10   0.00   0.02    -0.02  -0.02  -0.02
    24   1    -0.01   0.00  -0.01     0.02   0.06  -0.14     0.00   0.01  -0.03
    25   8     0.01   0.03   0.01     0.07   0.03  -0.05     0.01   0.03  -0.01
    26   1    -0.03   0.01  -0.04    -0.15  -0.01   0.00    -0.02  -0.01  -0.02
    27  29     0.01  -0.01   0.00     0.00  -0.03  -0.01     0.02  -0.02   0.01
    28  17     0.00   0.00   0.00     0.01   0.04   0.00     0.01   0.04   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    266.7016               296.2957               319.3482
 Red. masses --      3.4295                20.7269                 6.6266
 Frc consts  --      0.1437                 1.0721                 0.3982
 IR Inten    --      7.2528               124.2271                23.0346
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01   0.04     0.00  -0.03  -0.10    -0.08   0.04   0.10
     2   6    -0.05  -0.02   0.04     0.03   0.01  -0.13    -0.14   0.00   0.08
     3   6    -0.03  -0.05  -0.05    -0.06   0.04   0.06    -0.10  -0.04  -0.08
     4   1     0.02  -0.06  -0.03    -0.18   0.08   0.01    -0.02  -0.07  -0.05
     5   1    -0.11  -0.04  -0.10     0.06   0.00   0.15    -0.23  -0.01  -0.17
     6   1     0.02  -0.09  -0.11    -0.13   0.06   0.17    -0.02  -0.11  -0.16
     7   7    -0.05  -0.03   0.06     0.03  -0.01  -0.12    -0.07  -0.10   0.07
     8   1    -0.09   0.00   0.03     0.09  -0.04  -0.12    -0.21   0.05   0.07
     9   1    -0.04  -0.07   0.03     0.07  -0.11  -0.19    -0.03  -0.26  -0.03
    10   1    -0.05  -0.05   0.11    -0.02  -0.06   0.04    -0.02  -0.14   0.26
    11   8    -0.02   0.02  -0.01    -0.11  -0.05   0.09     0.04   0.00  -0.04
    12   1    -0.01  -0.03   0.00    -0.09   0.14   0.15     0.00  -0.13  -0.11
    13   8    -0.03   0.06   0.04     0.00  -0.14  -0.10    -0.07   0.16   0.16
    14   1    -0.24  -0.17   0.12     0.04   0.09  -0.12     0.05   0.05  -0.04
    15   6    -0.07  -0.14   0.22    -0.02   0.00  -0.04    -0.06   0.04  -0.09
    16   8     0.05   0.11  -0.04    -0.03  -0.05   0.14    -0.06  -0.11   0.18
    17   1     0.07  -0.02  -0.08     0.01   0.00  -0.06     0.03   0.20   0.15
    18   1     0.27  -0.10   0.35     0.01  -0.12  -0.08    -0.24   0.01  -0.17
    19   1    -0.26  -0.19   0.50    -0.04   0.00   0.00     0.04   0.06  -0.25
    20   6    -0.01  -0.02  -0.10    -0.05   0.03   0.06    -0.07   0.01   0.10
    21   1    -0.02   0.02  -0.15    -0.17   0.06   0.17     0.05   0.20  -0.16
    22   7     0.02  -0.02  -0.12    -0.04   0.10   0.05    -0.02   0.10  -0.01
    23   6    -0.03  -0.10  -0.11    -0.09   0.05   0.06    -0.10   0.04   0.08
    24   1    -0.01  -0.01  -0.11     0.00   0.10  -0.15     0.00   0.10  -0.09
    25   8     0.08   0.13  -0.02     0.03   0.01  -0.07     0.01  -0.02  -0.04
    26   1     0.02  -0.06  -0.13    -0.14   0.02   0.06    -0.15  -0.01   0.10
    27  29     0.04   0.02   0.01     0.15   0.31   0.04     0.16  -0.04  -0.10
    28  17    -0.01  -0.02   0.00    -0.13  -0.53  -0.04    -0.01   0.02   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    377.6349               385.1238               459.2091
 Red. masses --      2.7189                 2.5120                 3.2308
 Frc consts  --      0.2284                 0.2195                 0.4014
 IR Inten    --      0.3870                 0.9429                23.7501
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.10   0.06     0.02   0.02  -0.01    -0.05   0.02   0.04
     2   6    -0.01  -0.07   0.11     0.00   0.02  -0.02     0.02   0.07   0.01
     3   6     0.16   0.04   0.05    -0.03  -0.01  -0.01    -0.05  -0.02  -0.03
     4   1     0.35  -0.02   0.13    -0.07   0.00  -0.03    -0.10   0.03  -0.03
     5   1     0.20   0.08   0.04    -0.04  -0.02  -0.01    -0.21  -0.05  -0.07
     6   1     0.12   0.21  -0.07    -0.02  -0.04   0.02     0.05  -0.17  -0.06
     7   7    -0.02   0.10  -0.06     0.00  -0.02   0.02     0.16  -0.04  -0.12
     8   1     0.01   0.04   0.20     0.00  -0.01  -0.04     0.06   0.17   0.10
     9   1    -0.02   0.42   0.11     0.00  -0.08  -0.02     0.26  -0.22  -0.25
    10   1    -0.08   0.17  -0.41     0.02  -0.03   0.08     0.25  -0.08   0.12
    11   8     0.01  -0.11  -0.15     0.00   0.02   0.03     0.04  -0.03  -0.04
    12   1    -0.03  -0.29  -0.22     0.01   0.06   0.04    -0.01  -0.11  -0.14
    13   8    -0.10   0.04   0.04     0.02  -0.01  -0.01    -0.04   0.06   0.08
    14   1     0.08   0.01   0.02     0.35   0.05   0.09     0.06   0.02   0.00
    15   6     0.04  -0.01   0.02     0.16  -0.03   0.06     0.03  -0.01   0.03
    16   8    -0.02   0.00   0.01    -0.08  -0.01   0.04     0.04   0.05  -0.11
    17   1    -0.03  -0.07  -0.07    -0.13  -0.32  -0.34    -0.27  -0.05   0.04
    18   1     0.07  -0.03   0.02     0.25  -0.10   0.07     0.17  -0.05   0.07
    19   1     0.01  -0.06   0.02     0.07  -0.24   0.05    -0.07  -0.11   0.12
    20   6    -0.01   0.02   0.00    -0.06   0.10   0.01     0.06  -0.01  -0.04
    21   1    -0.02  -0.08   0.07    -0.06  -0.37   0.28    -0.26  -0.05   0.33
    22   7    -0.01  -0.02   0.00    -0.04  -0.11  -0.01    -0.17   0.03   0.19
    23   6     0.00   0.02   0.02    -0.01   0.10   0.07    -0.03   0.05  -0.02
    24   1     0.00   0.04  -0.05    -0.01   0.21  -0.23     0.02  -0.08   0.13
    25   8     0.00   0.01  -0.04     0.00   0.06  -0.16    -0.02  -0.02   0.05
    26   1     0.00   0.01   0.03     0.01   0.05   0.15    -0.10   0.12  -0.15
    27  29     0.01   0.01   0.00     0.00  -0.02   0.00     0.01  -0.01  -0.01
    28  17    -0.01  -0.01   0.00     0.00   0.01   0.00     0.00  -0.02   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    474.9203               537.3973               548.0729
 Red. masses --      3.6117                 1.1469                 1.1752
 Frc consts  --      0.4800                 0.1952                 0.2080
 IR Inten    --     17.3225               186.2307               187.1165
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.00   0.03     0.00   0.00   0.00     0.02  -0.02   0.02
     2   6     0.04   0.08   0.00     0.00   0.00   0.00    -0.01   0.00  -0.02
     3   6    -0.05  -0.02  -0.03     0.00   0.00   0.00    -0.01   0.02   0.00
     4   1    -0.11   0.04  -0.03     0.00   0.00   0.00    -0.02   0.04   0.01
     5   1    -0.21  -0.06  -0.07     0.00   0.00   0.00     0.02   0.01   0.04
     6   1     0.06  -0.18  -0.06     0.00   0.00   0.00    -0.02   0.02   0.02
     7   7     0.20  -0.03  -0.15     0.00   0.00   0.00    -0.01  -0.01  -0.03
     8   1     0.11   0.19   0.12     0.00   0.00   0.00    -0.03   0.03  -0.01
     9   1     0.30  -0.21  -0.28     0.00   0.00   0.00     0.01  -0.03  -0.04
    10   1     0.29  -0.07   0.09     0.00   0.00   0.00     0.00  -0.02   0.00
    11   8     0.02  -0.05  -0.04     0.00   0.00   0.00    -0.03   0.05  -0.05
    12   1    -0.04  -0.12  -0.14     0.00   0.00   0.00     0.42  -0.57   0.68
    13   8    -0.06   0.05   0.07     0.00   0.00   0.00     0.02  -0.01   0.02
    14   1    -0.06  -0.03   0.00    -0.04  -0.05   0.02    -0.03  -0.01  -0.01
    15   6    -0.02   0.01  -0.02    -0.02  -0.03   0.01    -0.01   0.00   0.00
    16   8    -0.04  -0.04   0.09     0.01   0.03   0.00    -0.01   0.01  -0.01
    17   1     0.24   0.04  -0.03     0.01   0.01   0.03     0.02   0.00   0.03
    18   1    -0.14   0.05  -0.05    -0.01   0.00   0.02    -0.03   0.00  -0.01
    19   1     0.07   0.11  -0.09    -0.02  -0.01   0.01     0.01   0.03  -0.01
    20   6    -0.05   0.01   0.03     0.02   0.03   0.01    -0.01   0.00   0.00
    21   1     0.24   0.04  -0.28     0.00   0.02  -0.02     0.00   0.01   0.02
    22   7     0.16  -0.03  -0.16     0.00   0.00   0.00     0.01   0.00   0.03
    23   6     0.04  -0.05   0.01    -0.01  -0.02   0.00     0.01  -0.02   0.01
    24   1    -0.03   0.07  -0.12     0.46   0.77   0.42    -0.01   0.01  -0.04
    25   8     0.01   0.02  -0.05    -0.03  -0.06  -0.04     0.01   0.01  -0.02
    26   1     0.10  -0.11   0.13    -0.03  -0.05   0.02     0.00  -0.02   0.01
    27  29    -0.05   0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    549.7753               556.0049               652.7802
 Red. masses --      3.6982                 4.3661                 1.4662
 Frc consts  --      0.6586                 0.7952                 0.3681
 IR Inten    --      4.2464                 5.4953                27.7113
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.00    -0.03  -0.03  -0.01     0.02  -0.01   0.02
     2   6    -0.02  -0.07  -0.01     0.06   0.18   0.06    -0.01   0.00   0.03
     3   6     0.04  -0.03   0.01    -0.09   0.04  -0.04     0.02  -0.01   0.02
     4   1     0.13  -0.04   0.05    -0.26   0.06  -0.13     0.08  -0.03   0.04
     5   1     0.11  -0.01   0.03    -0.27   0.05  -0.12     0.04   0.01   0.01
     6   1     0.00   0.09  -0.03     0.03  -0.24   0.05     0.01   0.04   0.00
     7   7    -0.04  -0.04  -0.10     0.08   0.12   0.28    -0.07   0.12  -0.04
     8   1     0.01  -0.10   0.00    -0.01   0.23   0.04     0.02   0.00   0.05
     9   1     0.05  -0.04  -0.14    -0.05   0.05   0.28     0.30  -0.26  -0.38
    10   1    -0.08  -0.06  -0.05     0.13   0.13   0.27    -0.26  -0.08   0.57
    11   8     0.00   0.03   0.06     0.05  -0.11  -0.11     0.01   0.00  -0.01
    12   1    -0.14   0.32  -0.16     0.00  -0.29  -0.22     0.00   0.00  -0.03
    13   8     0.02   0.06   0.03    -0.07  -0.16  -0.10    -0.01  -0.03  -0.04
    14   1    -0.24  -0.07  -0.08    -0.10  -0.03  -0.04     0.06   0.02   0.02
    15   6    -0.08  -0.04  -0.02    -0.04  -0.02  -0.01     0.02   0.01   0.01
    16   8    -0.09   0.09  -0.10    -0.04   0.05  -0.05     0.00   0.00  -0.01
    17   1     0.14   0.00   0.31     0.07   0.02   0.17    -0.14   0.17   0.29
    18   1    -0.28  -0.05  -0.09    -0.14  -0.03  -0.05     0.04   0.01   0.01
    19   1     0.06   0.23  -0.06     0.03   0.11  -0.03     0.00  -0.03   0.00
    20   6    -0.05   0.02   0.00    -0.02   0.01   0.01     0.01   0.01   0.00
    21   1     0.04   0.07   0.18     0.05   0.04   0.04     0.16   0.05  -0.27
    22   7     0.12  -0.03   0.24     0.05  -0.02   0.11    -0.04  -0.08  -0.01
    23   6     0.05  -0.14   0.10     0.02  -0.07   0.06     0.00   0.01   0.00
    24   1    -0.08   0.09  -0.36    -0.04   0.03  -0.18     0.00  -0.01   0.00
    25   8     0.05   0.07  -0.15     0.03   0.03  -0.07     0.00   0.00   0.00
    26   1     0.00  -0.18   0.11     0.00  -0.09   0.06     0.03   0.02   0.01
    27  29     0.00  -0.01  -0.01     0.01   0.00  -0.02     0.01   0.00   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    670.2062               712.0858               723.5188
 Red. masses --      1.6385                 4.9313                 4.8872
 Frc consts  --      0.4336                 1.4733                 1.5073
 IR Inten    --     60.6388                31.3946                34.5149
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.03    -0.02   0.00  -0.03     0.13  -0.02   0.21
     2   6     0.02   0.00  -0.04     0.02   0.00  -0.03    -0.18  -0.01   0.21
     3   6     0.00   0.00  -0.01     0.01  -0.01   0.00    -0.12   0.09  -0.03
     4   1    -0.06   0.03  -0.02    -0.04   0.02  -0.02     0.13  -0.05   0.03
     5   1    -0.01  -0.03   0.02     0.00  -0.03   0.02    -0.15   0.22  -0.15
     6   1     0.00  -0.03   0.02     0.01  -0.03   0.02    -0.10   0.18  -0.18
     7   7     0.04  -0.06   0.03     0.02  -0.01   0.03     0.00  -0.15  -0.11
     8   1     0.01  -0.02  -0.06     0.01  -0.01  -0.05    -0.18   0.11   0.29
     9   1    -0.18   0.15   0.22    -0.07   0.06   0.10    -0.01   0.07   0.01
    10   1     0.12   0.04  -0.30     0.03   0.02  -0.10     0.30   0.00  -0.42
    11   8    -0.02  -0.01   0.01    -0.02  -0.02   0.00     0.15   0.15  -0.01
    12   1     0.00   0.01   0.04    -0.01  -0.01   0.03     0.06   0.07  -0.18
    13   8     0.01   0.03   0.04     0.01   0.02   0.03    -0.03  -0.15  -0.19
    14   1     0.11   0.05   0.03    -0.15  -0.07   0.01     0.01   0.01   0.01
    15   6     0.02   0.01   0.01     0.11   0.08  -0.01     0.02   0.02   0.00
    16   8    -0.02   0.02  -0.05     0.05  -0.09   0.21     0.00  -0.01   0.02
    17   1    -0.19   0.28   0.50    -0.29   0.16   0.38    -0.08   0.09   0.17
    18   1     0.03  -0.03   0.00     0.17   0.27   0.09     0.03   0.03   0.01
    19   1     0.00  -0.06  -0.01     0.10   0.20   0.11     0.01   0.01   0.01
    20   6     0.02   0.02   0.03    -0.13  -0.06  -0.19    -0.01   0.00  -0.01
    21   1     0.29   0.09  -0.49    -0.01   0.06   0.00     0.07   0.03  -0.13
    22   7    -0.08  -0.13  -0.01     0.01  -0.10   0.16    -0.02  -0.05   0.01
    23   6    -0.02   0.02   0.05     0.16  -0.08  -0.22     0.01  -0.01  -0.02
    24   1    -0.01  -0.02  -0.06    -0.03   0.17   0.19     0.00   0.02   0.01
    25   8     0.02  -0.02  -0.01    -0.17   0.15  -0.03    -0.01   0.01   0.00
    26   1     0.02   0.02   0.08     0.16  -0.01  -0.32     0.03   0.00  -0.01
    27  29     0.00   0.02   0.00     0.00   0.01  -0.02     0.00   0.02   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    783.4716               786.7089               862.2076
 Red. masses --      4.4935                 4.4667                 2.8440
 Frc consts  --      1.6251                 1.6288                 1.2457
 IR Inten    --      5.5167                 7.3786                11.7106
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.01    -0.20   0.34  -0.23     0.00   0.00   0.02
     2   6     0.00   0.00   0.00    -0.06   0.02   0.10     0.01   0.01  -0.02
     3   6    -0.01   0.01   0.00     0.09  -0.09   0.07     0.01  -0.01   0.00
     4   1    -0.02   0.02   0.00     0.34  -0.37   0.02    -0.03   0.03   0.00
     5   1     0.00  -0.01   0.01    -0.09   0.18  -0.27     0.03  -0.05   0.04
     6   1    -0.01   0.01   0.00     0.21  -0.16  -0.10     0.01  -0.02   0.03
     7   7     0.00   0.00   0.00    -0.02  -0.02  -0.03    -0.01   0.00   0.00
     8   1    -0.01   0.01   0.00     0.14  -0.30   0.02    -0.02   0.02  -0.03
     9   1     0.00   0.00   0.01     0.04   0.04  -0.02    -0.03  -0.01   0.00
    10   1     0.00   0.00   0.00     0.05   0.01  -0.10    -0.02  -0.01   0.00
    11   8    -0.01   0.00   0.00     0.13   0.02   0.05     0.01   0.01   0.00
    12   1    -0.01   0.01   0.00     0.17  -0.29   0.09     0.00  -0.02  -0.03
    13   8     0.00   0.01   0.00    -0.04  -0.17   0.04    -0.02   0.00   0.00
    14   1    -0.35  -0.34   0.11    -0.02  -0.02   0.01    -0.28  -0.21   0.07
    15   6    -0.10  -0.11  -0.03     0.00   0.00   0.00     0.13   0.07  -0.02
    16   8     0.04  -0.17  -0.01     0.00  -0.01   0.00    -0.15   0.05   0.00
    17   1    -0.03   0.04   0.07     0.00   0.01   0.01    -0.15   0.05  -0.04
    18   1     0.09   0.24   0.19     0.01   0.02   0.01     0.24   0.47   0.18
    19   1    -0.21  -0.13   0.14    -0.01   0.00   0.01     0.09   0.26   0.19
    20   6     0.22   0.40   0.11     0.01   0.02   0.01    -0.03   0.01   0.17
    21   1    -0.04   0.03   0.02     0.00   0.01  -0.01    -0.26   0.09   0.01
    22   7     0.03  -0.01   0.03     0.00   0.00   0.00    -0.08   0.03  -0.03
    23   6     0.05  -0.01  -0.08     0.00   0.00   0.00     0.08  -0.10  -0.14
    24   1    -0.17  -0.32   0.01    -0.01  -0.01   0.00    -0.02   0.12  -0.27
    25   8    -0.13   0.01  -0.04     0.00   0.00   0.00     0.11  -0.09   0.02
    26   1    -0.16  -0.29   0.12    -0.01  -0.02   0.01    -0.16  -0.24  -0.14
    27  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    870.0404               966.5360               971.8637
 Red. masses --      2.8073                 2.3489                 2.4315
 Frc consts  --      1.2520                 1.2929                 1.3531
 IR Inten    --      6.0106                20.7080                34.1526
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.04   0.16    -0.01   0.01   0.01     0.05  -0.05  -0.04
     2   6     0.09   0.06  -0.16     0.00  -0.03  -0.01    -0.04   0.18   0.07
     3   6     0.13  -0.08   0.01    -0.02   0.00  -0.02     0.13  -0.01   0.10
     4   1    -0.26   0.21  -0.01     0.02   0.01   0.02    -0.13  -0.09  -0.11
     5   1     0.20  -0.39   0.33     0.04   0.00   0.02    -0.28   0.03  -0.12
     6   1     0.07  -0.20   0.28    -0.06   0.08  -0.04     0.37  -0.53   0.23
     7   7    -0.08  -0.04  -0.03     0.02   0.01   0.01    -0.13  -0.06  -0.06
     8   1    -0.15   0.21  -0.21     0.03  -0.06  -0.01    -0.20   0.35   0.08
     9   1    -0.27  -0.08   0.02     0.02   0.01   0.01    -0.12  -0.11  -0.10
    10   1    -0.13  -0.06  -0.02    -0.03   0.00   0.03     0.17   0.02  -0.12
    11   8     0.11   0.10   0.01     0.01   0.01   0.00    -0.06  -0.06  -0.02
    12   1     0.00  -0.20  -0.23     0.01  -0.01  -0.01    -0.02   0.12   0.07
    13   8    -0.15  -0.06   0.00    -0.01   0.00   0.00     0.08   0.03  -0.03
    14   1     0.03   0.02  -0.01    -0.15   0.04  -0.13    -0.02   0.01  -0.02
    15   6    -0.01  -0.01   0.00     0.14   0.03   0.09     0.02   0.01   0.01
    16   8     0.02  -0.01   0.00     0.08  -0.03  -0.02     0.01  -0.01   0.00
    17   1     0.02   0.00   0.00     0.13  -0.06  -0.10     0.02  -0.01  -0.01
    18   1    -0.03  -0.05  -0.02    -0.29  -0.04  -0.09    -0.04  -0.01  -0.01
    19   1    -0.01  -0.03  -0.02     0.41   0.57   0.04     0.06   0.09   0.01
    20   6     0.00   0.00  -0.02     0.04   0.03  -0.05     0.01   0.00  -0.01
    21   1     0.03  -0.01   0.00    -0.11   0.07  -0.12    -0.02   0.01  -0.02
    22   7     0.01   0.00   0.00    -0.13   0.05  -0.07    -0.02   0.00  -0.01
    23   6    -0.01   0.01   0.02    -0.03  -0.15   0.13    -0.01  -0.02   0.02
    24   1     0.00  -0.02   0.03    -0.01  -0.08   0.10     0.00  -0.01   0.02
    25   8    -0.01   0.01   0.00    -0.06   0.05  -0.03    -0.01   0.01  -0.01
    26   1     0.02   0.02   0.02    -0.21  -0.29   0.19    -0.03  -0.05   0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1076.5619              1078.4501              1105.3450
 Red. masses --      1.7248                 1.7874                 1.3688
 Frc consts  --      1.1778                 1.2248                 0.9853
 IR Inten    --      1.8469                 2.8877                11.7932
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.02   0.04  -0.06
     2   6     0.15  -0.08   0.04     0.03  -0.02   0.01    -0.05  -0.07   0.08
     3   6    -0.02   0.15  -0.01     0.00   0.03   0.00     0.04   0.02  -0.09
     4   1    -0.23   0.04  -0.22    -0.05   0.01  -0.04    -0.33   0.32  -0.09
     5   1    -0.38   0.20  -0.21    -0.07   0.03  -0.03     0.07  -0.31   0.23
     6   1     0.19  -0.29   0.07     0.03  -0.05   0.02    -0.06  -0.07   0.23
     7   7    -0.04  -0.05  -0.03    -0.01  -0.01   0.00     0.00   0.01   0.02
     8   1     0.17  -0.19  -0.02     0.03  -0.04  -0.01    -0.39   0.13   0.00
     9   1     0.15   0.17   0.02     0.04   0.03   0.00     0.49   0.16  -0.08
    10   1    -0.54  -0.17  -0.06    -0.10  -0.03  -0.01     0.04   0.05  -0.12
    11   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    12   1    -0.01  -0.05  -0.05     0.00  -0.01  -0.01     0.01   0.04   0.03
    13   8    -0.03   0.00   0.01     0.00   0.00   0.00     0.02  -0.01   0.00
    14   1    -0.04  -0.01  -0.04     0.24   0.09   0.18     0.08   0.08  -0.01
    15   6    -0.01  -0.03   0.01     0.03   0.15  -0.04    -0.01   0.01   0.02
    16   8     0.00   0.00   0.00     0.03   0.00  -0.02    -0.01   0.00   0.00
    17   1    -0.10   0.03  -0.02     0.51  -0.16   0.08    -0.02   0.03   0.02
    18   1    -0.08  -0.05  -0.03     0.40   0.26   0.13    -0.03  -0.10  -0.03
    19   1     0.04   0.05  -0.01    -0.20  -0.27   0.04     0.02  -0.02  -0.05
    20   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.01   0.01   0.01
    21   1     0.02  -0.03   0.01    -0.18   0.17  -0.05    -0.12   0.05   0.01
    22   7    -0.01   0.01  -0.01     0.05  -0.04   0.04     0.00   0.00  -0.01
    23   6     0.03   0.01   0.00    -0.16  -0.09   0.00     0.01  -0.02  -0.02
    24   1     0.00   0.01  -0.01     0.01  -0.04   0.05     0.00   0.00  -0.01
    25   8     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    26   1     0.04   0.03  -0.02    -0.19  -0.19   0.11     0.09   0.03  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1109.0666              1177.7517              1185.4097
 Red. masses --      1.4153                 1.6851                 2.1420
 Frc consts  --      1.0257                 1.3772                 1.7734
 IR Inten    --      4.3363               193.6334               241.1584
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.00   0.01   0.02     0.00   0.00   0.00
     2   6    -0.01  -0.02   0.02     0.14   0.04   0.02    -0.02   0.00  -0.01
     3   6     0.01   0.01  -0.02    -0.05   0.00  -0.04     0.00   0.00   0.01
     4   1    -0.09   0.08  -0.03     0.04   0.05   0.05     0.00  -0.02   0.00
     5   1     0.01  -0.08   0.06     0.14   0.01   0.03    -0.02   0.00  -0.01
     6   1    -0.01  -0.02   0.06    -0.10   0.14  -0.09     0.01  -0.02   0.01
     7   7     0.00   0.00   0.00    -0.16  -0.03   0.03     0.02   0.00   0.00
     8   1    -0.10   0.03   0.00     0.29  -0.21  -0.05    -0.03   0.03   0.00
     9   1     0.12   0.04  -0.02     0.40  -0.14  -0.25    -0.06   0.02   0.04
    10   1     0.00   0.01  -0.03     0.61   0.20  -0.24    -0.08  -0.03   0.03
    11   8     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.00   0.00   0.00
    12   1     0.01   0.01   0.01    -0.05  -0.12  -0.07     0.00  -0.01  -0.01
    13   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    14   1    -0.36  -0.34   0.03    -0.01   0.00  -0.01    -0.05   0.10  -0.13
    15   6     0.04  -0.05  -0.08     0.01   0.00   0.00     0.06   0.00   0.07
    16   8     0.02   0.01   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    17   1     0.02  -0.08  -0.08    -0.07   0.04   0.02    -0.52   0.26   0.16
    18   1     0.10   0.38   0.12    -0.02   0.00   0.00    -0.25  -0.07  -0.07
    19   1    -0.05   0.13   0.20     0.02   0.03   0.01     0.22   0.27   0.01
    20   6    -0.03  -0.06  -0.04     0.00   0.00   0.00    -0.01   0.04  -0.03
    21   1     0.45  -0.20  -0.04    -0.04   0.00   0.03    -0.25  -0.06   0.28
    22   7     0.01   0.00   0.02     0.02  -0.01   0.00     0.17  -0.06  -0.01
    23   6    -0.04   0.10   0.06    -0.02   0.01   0.00    -0.19   0.05  -0.09
    24   1     0.02  -0.02   0.05     0.01  -0.02   0.02     0.07  -0.11   0.10
    25   8     0.00   0.01   0.01     0.00   0.00   0.00     0.03  -0.04   0.02
    26   1    -0.38  -0.11   0.09    -0.04  -0.02   0.02    -0.36  -0.11   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1192.4426              1201.0546              1243.5451
 Red. masses --      1.6325                 1.3577                 1.3085
 Frc consts  --      1.3676                 1.1540                 1.1922
 IR Inten    --     57.9196                89.9776               222.6588
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.05  -0.04     0.00   0.00   0.00    -0.01  -0.04  -0.02
     2   6     0.11   0.05   0.13     0.01   0.00   0.01     0.02   0.01  -0.01
     3   6    -0.03  -0.03  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.03   0.22   0.09     0.00   0.01   0.00    -0.01  -0.01  -0.01
     5   1     0.24  -0.15   0.16     0.01  -0.01   0.01    -0.02   0.01  -0.02
     6   1    -0.23   0.25  -0.01    -0.01   0.01   0.00    -0.01   0.02  -0.02
     7   7    -0.03  -0.05  -0.05    -0.01   0.00   0.00    -0.02   0.00   0.01
     8   1     0.21   0.35   0.40     0.02   0.01   0.01     0.05   0.05   0.04
     9   1    -0.44  -0.07   0.09     0.00  -0.01   0.00     0.06  -0.01  -0.02
    10   1    -0.31  -0.15   0.11     0.01   0.00   0.00     0.04   0.02  -0.02
    11   8    -0.01  -0.03  -0.01     0.00   0.00   0.00     0.07  -0.01  -0.05
    12   1     0.01   0.03   0.05     0.00   0.00   0.00     0.33   0.79   0.48
    13   8     0.03  -0.01   0.00     0.00   0.00   0.00    -0.09  -0.02   0.03
    14   1     0.00  -0.01   0.00     0.03   0.12  -0.11     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.02  -0.01   0.06     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    17   1    -0.02   0.01   0.01     0.43  -0.27  -0.11    -0.01   0.00   0.00
    18   1     0.01   0.01   0.00    -0.15  -0.13  -0.06     0.00   0.00   0.00
    19   1    -0.01  -0.01   0.00     0.17   0.16  -0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02   0.05   0.03     0.00   0.00   0.00
    21   1    -0.02   0.00   0.01     0.50  -0.10  -0.17     0.00   0.00   0.00
    22   7     0.00   0.00   0.00    -0.02  -0.01   0.06     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.07   0.00  -0.11     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.06   0.10  -0.13     0.02  -0.03   0.03
    25   8     0.00   0.00   0.00     0.00  -0.02   0.02     0.00   0.00   0.00
    26   1     0.00  -0.01   0.02    -0.12   0.23  -0.43    -0.01  -0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1253.8926              1318.5602              1326.3759
 Red. masses --      1.3746                 1.2711                 1.2417
 Frc consts  --      1.2734                 1.3021                 1.2871
 IR Inten    --    130.7177                 2.2500                 3.4874
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.06   0.06  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.06  -0.06   0.05     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.21  -0.16   0.14     0.01   0.00   0.01
     5   1     0.00   0.00   0.00     0.10   0.16  -0.07     0.01   0.00   0.00
     6   1     0.00   0.00   0.00    -0.05   0.15  -0.20     0.00   0.01  -0.01
     7   7     0.00   0.00   0.00    -0.01  -0.05   0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.34   0.47  -0.05    -0.01   0.01  -0.01
     9   1     0.00   0.00   0.00     0.48   0.23   0.00     0.02   0.01   0.00
    10   1     0.00   0.00   0.00    -0.35  -0.09  -0.17    -0.01   0.00  -0.01
    11   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    12   1    -0.02  -0.04  -0.02    -0.01  -0.03  -0.03     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.03  -0.02    -0.01  -0.01   0.00     0.21   0.18   0.07
    15   6     0.00   0.01   0.01     0.00   0.00   0.00    -0.05   0.07   0.03
    16   8    -0.09   0.02   0.04     0.00   0.00   0.00     0.02   0.00  -0.01
    17   1     0.10  -0.07  -0.04     0.02   0.00   0.00    -0.35   0.05  -0.16
    18   1    -0.03  -0.04  -0.02     0.00   0.01   0.00     0.08  -0.17  -0.03
    19   1     0.00  -0.04  -0.03     0.00   0.01   0.00    -0.07  -0.18  -0.13
    20   6    -0.03   0.05  -0.06     0.00   0.00   0.00    -0.01   0.00  -0.01
    21   1     0.14  -0.01  -0.06    -0.01   0.01   0.00     0.45  -0.24   0.05
    22   7    -0.03   0.01   0.02     0.00   0.00   0.00     0.00   0.05   0.01
    23   6     0.03  -0.01  -0.02     0.00   0.00   0.00     0.05  -0.07  -0.03
    24   1     0.38  -0.59   0.64     0.00   0.00   0.00    -0.05   0.07  -0.09
    25   8     0.07  -0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.01
    26   1     0.05  -0.09   0.10     0.01   0.02  -0.01    -0.39  -0.45   0.13
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1368.6113              1371.2608              1419.4857
 Red. masses --      2.0611                 1.9955                 1.4374
 Frc consts  --      2.2746                 2.2108                 1.7064
 IR Inten    --    334.7414               317.7792                71.6197
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.09   0.09    -0.05  -0.09  -0.09    -0.01  -0.06  -0.02
     2   6    -0.03   0.10   0.03     0.03  -0.11  -0.03    -0.12   0.07  -0.06
     3   6     0.01  -0.03  -0.02    -0.01   0.03   0.02     0.04  -0.01  -0.03
     4   1     0.05   0.05   0.06    -0.06  -0.05  -0.07    -0.03   0.07  -0.01
     5   1     0.09  -0.06   0.05    -0.10   0.06  -0.05    -0.01  -0.13   0.05
     6   1    -0.05   0.01   0.06     0.05  -0.02  -0.06    -0.03   0.00   0.11
     7   7     0.03  -0.03  -0.02    -0.03   0.03   0.02    -0.01  -0.04   0.05
     8   1     0.00  -0.44  -0.30    -0.01   0.47   0.33     0.73  -0.03   0.41
     9   1     0.11   0.14   0.05    -0.14  -0.16  -0.05     0.35   0.18   0.03
    10   1    -0.24  -0.09  -0.02     0.26   0.10   0.02    -0.22  -0.06  -0.09
    11   8    -0.04  -0.07  -0.04     0.04   0.07   0.04     0.01   0.04   0.02
    12   1     0.01   0.10   0.08    -0.02  -0.12  -0.09    -0.01  -0.07  -0.04
    13   8     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.01   0.00
    14   1     0.06  -0.01   0.05     0.06   0.00   0.04     0.00   0.00   0.00
    15   6     0.01   0.01  -0.02     0.00   0.01  -0.02     0.00   0.00   0.00
    16   8    -0.01   0.01  -0.01    -0.01   0.00  -0.01     0.00   0.00   0.00
    17   1    -0.27   0.10  -0.05    -0.25   0.09  -0.04    -0.02   0.00  -0.01
    18   1     0.08   0.07   0.03     0.08   0.06   0.02     0.00   0.01   0.00
    19   1    -0.03   0.02   0.05    -0.03   0.02   0.05     0.00   0.00   0.01
    20   6     0.07  -0.07   0.12     0.06  -0.06   0.11     0.00   0.00   0.00
    21   1     0.16  -0.15   0.09     0.17  -0.15   0.08     0.03  -0.02   0.01
    22   7     0.03   0.02  -0.02     0.02   0.02  -0.02     0.00   0.00   0.00
    23   6    -0.04  -0.08   0.04    -0.04  -0.07   0.03    -0.01  -0.01   0.00
    24   1     0.08  -0.18   0.22     0.08  -0.16   0.20     0.00   0.00   0.00
    25   8    -0.04   0.06  -0.07    -0.04   0.06  -0.06     0.00   0.00   0.00
    26   1     0.03   0.30  -0.38     0.02   0.26  -0.34     0.05   0.01   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1425.5991              1475.1240              1480.6528
 Red. masses --      1.5399                 1.3322                 1.4308
 Frc consts  --      1.8439                 1.7080                 1.8481
 IR Inten    --    136.2867                26.0158                63.7156
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.02  -0.10  -0.05
     2   6     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.06   0.05
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.10   0.02
     4   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.36   0.39   0.08
     5   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.25   0.24  -0.41
     6   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.26   0.44   0.02
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
     8   1    -0.05   0.00  -0.03     0.00   0.00   0.00    -0.11  -0.23  -0.21
     9   1    -0.02  -0.01   0.00     0.00   0.00   0.00    -0.03   0.01   0.00
    10   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.03  -0.01   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.05   0.02
    12   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.08  -0.05
    13   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    14   1    -0.03  -0.09   0.05     0.38   0.29  -0.17     0.01   0.00   0.00
    15   6     0.04   0.01  -0.04    -0.07  -0.09   0.01     0.00   0.00   0.00
    16   8     0.01  -0.01   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    17   1    -0.25   0.06  -0.10     0.03  -0.03  -0.01     0.00   0.00   0.00
    18   1     0.00   0.13   0.00     0.27   0.31   0.28     0.01   0.00   0.00
    19   1    -0.05   0.02   0.14     0.25   0.43  -0.12     0.00   0.01   0.00
    20   6    -0.03   0.08  -0.06     0.02  -0.06   0.05     0.00   0.00   0.00
    21   1     0.34  -0.19   0.08     0.04   0.00  -0.01     0.01   0.00   0.00
    22   7     0.00   0.06   0.02    -0.01   0.01   0.02     0.00   0.00   0.00
    23   6    -0.12  -0.10   0.00    -0.02   0.04  -0.07     0.00   0.00   0.00
    24   1    -0.04   0.09  -0.12     0.00  -0.03   0.03     0.00   0.00   0.00
    25   8     0.02  -0.04   0.04    -0.02   0.02  -0.02     0.00   0.00   0.00
    26   1     0.73   0.15   0.28     0.19  -0.18   0.34     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1498.1094              1508.9773              1545.0688
 Red. masses --      1.6306                 1.7673                 1.0730
 Frc consts  --      2.1561                 2.3710                 1.5092
 IR Inten    --     66.5705               128.6553                15.6512
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.05   0.15   0.09     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.07  -0.07     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.07  -0.03   0.07     0.00   0.00   0.00
     4   1     0.03  -0.01   0.01    -0.52  -0.04  -0.31     0.01   0.01   0.01
     5   1     0.02  -0.01   0.01    -0.25   0.04  -0.15     0.00   0.00  -0.01
     6   1     0.01  -0.03   0.01    -0.02   0.44  -0.34     0.00   0.00   0.01
     7   7     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
     8   1     0.00  -0.01  -0.01     0.14   0.26   0.25     0.00   0.00   0.00
     9   1     0.01   0.01   0.00     0.04  -0.06  -0.04     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.03   0.03  -0.06     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.04  -0.07  -0.04     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.05   0.06     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
    14   1     0.50   0.04   0.26     0.03   0.00   0.02     0.39   0.10   0.10
    15   6    -0.07  -0.04  -0.05     0.00   0.00   0.00     0.03  -0.02  -0.03
    16   8    -0.01  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04   0.06   0.06     0.00   0.00   0.00     0.02  -0.04  -0.04
    18   1     0.22   0.08   0.11     0.01   0.00   0.00    -0.56   0.14  -0.15
    19   1     0.03   0.45   0.18     0.00   0.02   0.01    -0.31   0.03   0.58
    20   6    -0.05   0.10  -0.11     0.00   0.01  -0.01     0.01  -0.02   0.03
    21   1    -0.07  -0.04   0.06    -0.02   0.01   0.00     0.00   0.05  -0.05
    22   7     0.01  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.01
    23   6     0.04  -0.05   0.10     0.00   0.00   0.00     0.02   0.01  -0.04
    24   1     0.01   0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.01
    25   8     0.04  -0.04   0.04     0.00   0.00   0.00    -0.01   0.01  -0.01
    26   1    -0.26   0.22  -0.43    -0.01   0.01  -0.02    -0.02  -0.11   0.08
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1550.8568              1552.2540              1554.2575
 Red. masses --      1.0393                 1.2068                 1.1109
 Frc consts  --      1.4727                 1.7133                 1.5812
 IR Inten    --     18.5384                92.5999                56.8710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01     0.03   0.07   0.04     0.00   0.00   0.00
     2   6    -0.03   0.00   0.01    -0.01  -0.07  -0.06     0.00   0.00   0.00
     3   6    -0.03  -0.02   0.02     0.00  -0.03  -0.03     0.00   0.00   0.00
     4   1    -0.34   0.31   0.04     0.23   0.42   0.44    -0.01  -0.01  -0.01
     5   1     0.57   0.34  -0.04    -0.07   0.32  -0.36     0.01  -0.01   0.01
     6   1     0.33  -0.28  -0.38    -0.10  -0.22   0.44     0.01   0.00  -0.02
     7   7     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
     8   1     0.05  -0.05   0.03     0.05   0.18   0.14     0.00  -0.01   0.00
     9   1     0.00   0.04   0.02     0.01  -0.04  -0.02     0.00   0.00   0.00
    10   1     0.00  -0.01   0.04     0.05   0.03  -0.03     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.02  -0.03  -0.01     0.00   0.00   0.00
    12   1     0.00   0.01   0.00     0.00   0.04   0.02     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01    -0.01  -0.01   0.02     0.04  -0.38   0.55
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.03  -0.02
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.00
    18   1     0.00   0.01   0.00     0.02  -0.02   0.00     0.18  -0.53  -0.18
    19   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.08   0.36   0.09
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.03
    21   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.01  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04  -0.05
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.07   0.16
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1711.9523              1712.7894              1820.6778
 Red. masses --      1.0912                 1.0886                 8.5765
 Frc consts  --      1.8843                 1.8816                16.7505
 IR Inten    --     27.1939               163.9953               936.2118
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.01   0.01   0.00     0.60   0.05  -0.29
     2   6    -0.01   0.00   0.01     0.01  -0.01  -0.01    -0.04   0.02   0.05
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
     4   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.04  -0.05  -0.02
     5   1     0.03   0.00   0.01    -0.03   0.00  -0.02     0.01  -0.05   0.07
     6   1     0.01  -0.02  -0.01    -0.02   0.02   0.01    -0.02   0.02  -0.01
     7   7     0.02   0.02   0.03    -0.03  -0.03  -0.04     0.01   0.00   0.00
     8   1     0.00  -0.03  -0.01     0.01   0.04   0.01    -0.07   0.14   0.09
     9   1    -0.04  -0.38  -0.18     0.05   0.50   0.23    -0.02  -0.13  -0.05
    10   1    -0.21   0.06  -0.37     0.28  -0.08   0.48    -0.15  -0.01  -0.14
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.03
    12   1     0.00   0.01   0.01     0.00  -0.01   0.00    -0.16  -0.40  -0.26
    13   8     0.01   0.00   0.00    -0.01   0.00   0.00    -0.35  -0.02   0.17
    14   1     0.01   0.01   0.00     0.00   0.01   0.00     0.01   0.01  -0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.07   0.02   0.04
    17   1     0.32   0.21   0.41     0.25   0.16   0.31     0.00   0.01   0.01
    18   1    -0.04   0.00  -0.02    -0.03   0.00  -0.01     0.00   0.01   0.01
    19   1    -0.02  -0.02   0.02    -0.01  -0.01   0.02     0.00   0.00   0.00
    20   6     0.01  -0.01   0.00     0.01   0.00   0.00     0.12  -0.03  -0.07
    21   1     0.04  -0.39   0.38     0.03  -0.30   0.30    -0.03   0.00   0.03
    22   7    -0.03   0.01  -0.05    -0.02   0.01  -0.04     0.01   0.00   0.00
    23   6     0.01   0.00  -0.02     0.01   0.00  -0.01    -0.01   0.00   0.01
    24   1     0.00   0.01  -0.01     0.00   0.00   0.00    -0.04   0.07  -0.08
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    26   1     0.01  -0.04   0.03     0.01  -0.03   0.02    -0.01  -0.02   0.04
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1851.5388              3152.1779              3154.4008
 Red. masses --      9.0061                 1.0356                 1.0350
 Frc consts  --     18.1908                 6.0627                 6.0677
 IR Inten    --    392.0886                 8.3934                10.0430
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02   0.04  -0.02     0.00   0.00   0.00
     4   1    -0.01   0.01   0.00    -0.30  -0.33   0.47     0.00   0.00   0.00
     5   1     0.00   0.01  -0.01     0.18  -0.35  -0.40     0.00   0.00   0.00
     6   1     0.00  -0.01   0.00     0.41   0.25   0.19     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02  -0.03  -0.02     0.02   0.02  -0.03     0.00   0.00   0.00
     9   1    -0.02   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.05   0.00   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.03   0.08   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.08   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.04   0.03  -0.03     0.00   0.00   0.00     0.23  -0.42  -0.32
    15   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.03   0.04   0.00
    16   8    -0.35   0.08   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.15  -0.02  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.02   0.06   0.04     0.00   0.00   0.00    -0.17  -0.21   0.53
    19   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.44   0.21  -0.26
    20   6     0.59  -0.14  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.08  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.03  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.18   0.29  -0.34     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.04   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.05  -0.10   0.13     0.00   0.00   0.00    -0.01   0.02   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3174.5773              3179.6445              3237.0760
 Red. masses --      1.0871                 1.0876                 1.1053
 Frc consts  --      6.4549                 6.4788                 6.8237
 IR Inten    --     10.8996                 8.4464                11.9183
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.04   0.04  -0.06     0.01   0.01  -0.01
     3   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.06   0.01  -0.07
     4   1     0.00   0.00   0.00     0.03   0.03  -0.05    -0.33  -0.38   0.53
     5   1     0.00   0.00   0.00     0.03  -0.06  -0.06    -0.19   0.40   0.43
     6   1     0.00   0.00   0.00     0.06   0.04   0.03    -0.19  -0.12  -0.11
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.46  -0.47   0.73    -0.06  -0.06   0.10
     9   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.03  -0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    15   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.02   0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.04  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.03  -0.06  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.40   0.70   0.57     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3237.5009              3242.1938              3245.5773
 Red. masses --      1.1044                 1.1044                 1.1053
 Frc consts  --      6.8203                 6.8397                 6.8597
 IR Inten    --     12.4967                11.5290                 8.9009
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05  -0.07  -0.05     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.08   0.08  -0.14     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.19   0.34   0.38     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.65   0.38   0.31     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.01  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.05   0.09   0.05     0.00   0.00   0.00    -0.31   0.59   0.44
    15   6    -0.02   0.04  -0.08     0.00   0.00   0.00     0.07  -0.05  -0.04
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.22  -0.26   0.64     0.00   0.00   0.00    -0.09  -0.13   0.28
    19   1     0.54  -0.25   0.31     0.00   0.00   0.00    -0.38   0.18  -0.24
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.01   0.01   0.01     0.00   0.00   0.00    -0.04   0.08   0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3612.4991              3615.2962              3686.5998
 Red. masses --      1.0537                 1.0534                 1.0930
 Frc consts  --      8.1021                 8.1118                 8.7524
 IR Inten    --     64.5046                41.1431                80.1305
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.01  -0.01  -0.06     0.00   0.00   0.00     0.03  -0.07   0.02
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     9   1     0.25  -0.37   0.66    -0.02   0.03  -0.06    -0.17   0.26  -0.50
    10   1    -0.13   0.56   0.12     0.01  -0.05  -0.01    -0.18   0.76   0.19
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.04   0.03    -0.16  -0.50   0.34     0.00  -0.01   0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.03   0.05   0.04     0.30   0.54   0.46    -0.01  -0.01  -0.01
    22   7     0.00   0.00  -0.01    -0.01   0.00  -0.06     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3688.1983              3926.0655              3929.8040
 Red. masses --      1.0933                 1.0677                 1.0676
 Frc consts  --      8.7619                 9.6962                 9.7140
 IR Inten    --     76.1818               259.7725               219.7255
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.06   0.00   0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.87   0.04  -0.49    -0.02   0.00   0.01
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.20   0.61  -0.44     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.23   0.43   0.39     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.03  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.02   0.00  -0.01     0.83  -0.19  -0.53
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01   0.03
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2364.223544901.863116166.95825
           X            0.99975  -0.01241  -0.01868
           Y            0.01247   0.99992   0.00314
           Z            0.01864  -0.00338   0.99982
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03664     0.01767     0.01404
 Rotational constants (GHZ):           0.76335     0.36817     0.29265
 Zero-point vibrational energy     610471.6 (Joules/Mol)
                                  145.90620 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     37.73    49.25    67.42    97.42   129.25
          (Kelvin)            157.87   170.96   184.46   191.98   253.54
                              282.40   331.89   337.24   346.74   377.06
                              383.72   426.30   459.47   543.33   554.11
                              660.70   683.30   773.19   788.55   791.00
                              799.97   939.20   964.28  1024.53  1040.98
                             1127.24  1131.90  1240.52  1251.79  1390.63
                             1398.29  1548.93  1551.65  1590.34  1595.70
                             1694.52  1705.54  1715.66  1728.05  1789.18
                             1804.07  1897.11  1908.36  1969.12  1972.94
                             2042.32  2051.12  2122.37  2130.33  2155.44
                             2171.08  2223.01  2231.33  2233.34  2236.23
                             2463.11  2464.32  2619.55  2663.95  4535.28
                             4538.47  4567.50  4574.79  4657.42  4658.04
                             4664.79  4669.66  5197.57  5201.60  5304.19
                             5306.49  5648.73  5654.10
 
 Zero-point correction=                           0.232516 (Hartree/Particle)
 Thermal correction to Energy=                    0.249764
 Thermal correction to Enthalpy=                  0.250709
 Thermal correction to Gibbs Free Energy=         0.184993
 Sum of electronic and zero-point Energies=          -2747.357489
 Sum of electronic and thermal Energies=             -2747.340241
 Sum of electronic and thermal Enthalpies=           -2747.339297
 Sum of electronic and thermal Free Energies=        -2747.405013
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.729             60.067            138.310
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.636
 Vibrational            154.952             54.106             61.553
 Vibration     1          0.593              1.985              6.097
 Vibration     2          0.594              1.983              5.568
 Vibration     3          0.595              1.979              4.946
 Vibration     4          0.598              1.970              4.219
 Vibration     5          0.602              1.956              3.664
 Vibration     6          0.606              1.941              3.274
 Vibration     7          0.609              1.934              3.119
 Vibration     8          0.611              1.925              2.973
 Vibration     9          0.613              1.920              2.896
 Vibration    10          0.628              1.872              2.368
 Vibration    11          0.636              1.845              2.168
 Vibration    12          0.652              1.794              1.874
 Vibration    13          0.654              1.788              1.845
 Vibration    14          0.658              1.778              1.796
 Vibration    15          0.669              1.742              1.648
 Vibration    16          0.672              1.734              1.617
 Vibration    17          0.690              1.681              1.438
 Vibration    18          0.705              1.637              1.313
 Vibration    19          0.748              1.518              1.049
 Vibration    20          0.754              1.502              1.019
 Vibration    21          0.817              1.341              0.768
 Vibration    22          0.832              1.306              0.724
 Vibration    23          0.892              1.167              0.571
 Vibration    24          0.903              1.144              0.548
 Vibration    25          0.905              1.140              0.545
 Vibration    26          0.911              1.127              0.532
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.811714D-85        -85.090597       -195.928340
 Total V=0       0.723211D+22         21.859265         50.332818
 Vib (Bot)       0.744153-100       -100.128338       -230.554018
 Vib (Bot)    1  0.789751D+01          0.897490          2.066547
 Vib (Bot)    2  0.604683D+01          0.781528          1.799534
 Vib (Bot)    3  0.441255D+01          0.644690          1.484453
 Vib (Bot)    4  0.304675D+01          0.483837          1.114077
 Vib (Bot)    5  0.228872D+01          0.359592          0.827992
 Vib (Bot)    6  0.186670D+01          0.271075          0.624173
 Vib (Bot)    7  0.172029D+01          0.235602          0.542493
 Vib (Bot)    8  0.159087D+01          0.201635          0.464281
 Vib (Bot)    9  0.152653D+01          0.183705          0.422996
 Vib (Bot)   10  0.114127D+01          0.057387          0.132139
 Vib (Bot)   11  0.101731D+01          0.007455          0.017166
 Vib (Bot)   12  0.853574D+00         -0.068759         -0.158323
 Vib (Bot)   13  0.838648D+00         -0.076420         -0.175964
 Vib (Bot)   14  0.813258D+00         -0.089772         -0.206707
 Vib (Bot)   15  0.740382D+00         -0.130544         -0.300589
 Vib (Bot)   16  0.725848D+00         -0.139154         -0.320414
 Vib (Bot)   17  0.643180D+00         -0.191668         -0.441331
 Vib (Bot)   18  0.588874D+00         -0.229978         -0.529544
 Vib (Bot)   19  0.479574D+00         -0.319144         -0.734856
 Vib (Bot)   20  0.467785D+00         -0.329954         -0.759746
 Vib (Bot)   21  0.370636D+00         -0.431053         -0.992536
 Vib (Bot)   22  0.353688D+00         -0.451380         -1.039341
 Vib (Bot)   23  0.295544D+00         -0.529377         -1.218937
 Vib (Bot)   24  0.286865D+00         -0.542323         -1.248745
 Vib (Bot)   25  0.285510D+00         -0.544379         -1.253478
 Vib (Bot)   26  0.280621D+00         -0.551880         -1.270751
 Vib (V=0)       0.663016D+07          6.821524         15.707140
 Vib (V=0)    1  0.841332D+01          0.924967          2.129816
 Vib (V=0)    2  0.656747D+01          0.817398          1.882128
 Vib (V=0)    3  0.494079D+01          0.693796          1.597525
 Vib (V=0)    4  0.358751D+01          0.554793          1.277458
 Vib (V=0)    5  0.284270D+01          0.453731          1.044753
 Vib (V=0)    6  0.243250D+01          0.386054          0.888922
 Vib (V=0)    7  0.229148D+01          0.360116          0.829198
 Vib (V=0)    8  0.216759D+01          0.335978          0.773617
 Vib (V=0)    9  0.210633D+01          0.323526          0.744946
 Vib (V=0)   10  0.174599D+01          0.242042          0.557321
 Vib (V=0)   11  0.163355D+01          0.213131          0.490753
 Vib (V=0)   12  0.148924D+01          0.172964          0.398263
 Vib (V=0)   13  0.147639D+01          0.169200          0.389598
 Vib (V=0)   14  0.145467D+01          0.162764          0.374777
 Vib (V=0)   15  0.139340D+01          0.144076          0.331748
 Vib (V=0)   16  0.138139D+01          0.140318          0.323093
 Vib (V=0)   17  0.131467D+01          0.118815          0.273582
 Vib (V=0)   18  0.127251D+01          0.104661          0.240992
 Vib (V=0)   19  0.119281D+01          0.076573          0.176315
 Vib (V=0)   20  0.118471D+01          0.073611          0.169495
 Vib (V=0)   21  0.112239D+01          0.050144          0.115461
 Vib (V=0)   22  0.111245D+01          0.046281          0.106565
 Vib (V=0)   23  0.108082D+01          0.033751          0.077716
 Vib (V=0)   24  0.107645D+01          0.031993          0.073666
 Vib (V=0)   25  0.107577D+01          0.031721          0.073041
 Vib (V=0)   26  0.107337D+01          0.030748          0.070799
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.302626D+07          6.480907         14.922839
 
                                                      Alanine_SS_Trans_Neu_CuCl
                                                             IR Spectrum
 
     33     33 33       33333333                                     1111111111111111111111111111                                    
     99     66 66       22221111                                     88775555544444333322211111009988777766555544333222222111111     
     32     88 11       44338755                                     5211555409872176215409870077767688217555437587196643397321196432
     06     87 52       62870542                                     2132421598156919694412589587270273420360875958967214166389008746
 
     XX     XX XX       XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX     XX                                                       XXX  X  X   XXXX  XXX XX                XX     X                
     XX                                                              XXX     X   X XX  XX  XX                XX     X                
     XX                                                              XXX           XX   X  XX                XX                      
     XX                                                              XX            XX   X  X                                         
      X                                                              XX            XX                                                
                                                                     XX            XX                                                
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002693   -0.000004903    0.000001859
      2        6          -0.000001985   -0.000004076    0.000007398
      3        6          -0.000000340   -0.000010159    0.000012223
      4        1           0.000001735   -0.000012542    0.000011944
      5        1          -0.000003472   -0.000009792    0.000016817
      6        1           0.000001712   -0.000013052    0.000011968
      7        7          -0.000004295   -0.000000792    0.000008118
      8        1          -0.000003760   -0.000002360    0.000008392
      9        1          -0.000006709    0.000003498    0.000007195
     10        1          -0.000005983   -0.000001970    0.000012237
     11        8           0.000004817   -0.000006704   -0.000000624
     12        1           0.000003644   -0.000006708    0.000002126
     13        8           0.000003532   -0.000004169   -0.000001728
     14        1          -0.000002812    0.000006642   -0.000002328
     15        6          -0.000000013    0.000006555   -0.000007245
     16        8          -0.000003470    0.000007862   -0.000003634
     17        1           0.000005118   -0.000003341   -0.000004575
     18        1           0.000002498    0.000003649   -0.000008216
     19        1          -0.000001522    0.000011754   -0.000009593
     20        6          -0.000001495    0.000008949   -0.000008484
     21        1           0.000006710   -0.000003071   -0.000007787
     22        7           0.000004057   -0.000000762   -0.000006045
     23        6           0.000002470    0.000004879   -0.000009033
     24        1          -0.000001325    0.000014357   -0.000015577
     25        8          -0.000002942    0.000014257   -0.000011755
     26        1           0.000005009    0.000005362   -0.000013914
     27       29          -0.000000042   -0.000000899    0.000001800
     28       17          -0.000003832   -0.000002460    0.000008464
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016817 RMS     0.000007077
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Jul  2 00:51:36 2021, MaxMem=  4294967296 cpu:        72.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0329\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\02-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_SS_Trans
 _Neu_CuCl\\1,2\C,2.2777684489,1.1222706768,-0.077516447\C,2.8359865238
 ,-0.1911818115,0.4293854462\C,3.773945043,-0.7972794964,-0.6150196367\
 H,3.2460442086,-1.004989955,-1.5405067647\H,4.1830685953,-1.7237636419
 ,-0.2267653567\H,4.602404454,-0.1318681727,-0.830305364\N,1.6909696256
 ,-1.076833962,0.6891972573\H,3.3877517569,-0.008562409,1.3469607906\H,
 1.420565128,-1.0254674918,1.6625787632\H,1.9400990776,-2.0399181546,0.
 5152327652\O,3.029289905,2.1878120161,-0.0686662992\H,3.8863187649,2.0
 5766792,0.3445906812\O,1.1486909882,1.1985995237,-0.5276691028\H,-3.21
 84619967,-1.560584119,-0.3802071154\C,-3.6898417519,-0.6029647511,-0.5
 739259299\O,-1.1145004325,0.1721177732,1.3680690495\H,-1.7955360294,-0
 .1405669159,-2.1118594337\H,-4.0678877879,-0.5946463082,-1.590774699\H
 ,-4.5342799133,-0.4833915301,0.095813885\C,-2.204606627,0.5835706625,1
 .0372531703\H,-1.178885376,1.2597855856,-1.5865980675\N,-1.5214164526,
 0.3596859553,-1.278515114\C,-2.6891218631,0.5390320094,-0.399868537\H,
 -3.8458208386,1.3918631244,1.5966403684\O,-3.0213442711,1.0518413751,1
 .9516901465\H,-3.177921601,1.4827051258,-0.6260735647\Cu,0.0468360447,
 -0.5679967505,-0.3870955352\Cl,-0.4564936235,-2.6811462782,-1.07860535
 56\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.5900055\S2=0.752931\S2
 -1=0.\S2A=0.750006\RMSD=4.990e-09\RMSF=7.077e-06\ZeroPoint=0.2325163\T
 hermal=0.2497643\Dipole=1.1947273,2.9232413,0.5746387\DipoleDeriv=2.45
 003,0.6374971,0.4901088,0.4615037,1.7718175,0.004492,0.667161,-0.08312
 28,0.6052758,0.3313753,0.3138908,-0.0790304,0.3845573,0.2161709,-0.024
 7712,-0.1614543,-0.1081851,0.2239696,0.0570263,-0.0792711,0.0125112,-0
 .0062494,-0.0052751,0.01976,-0.055122,0.1111158,0.0543625,0.0080089,-0
 .0080251,-0.1109727,0.0221527,0.092508,-0.0323321,-0.0417321,-0.052308
 9,-0.0354242,0.0678655,0.0568116,0.0069902,0.0878424,-0.0496461,0.0419
 856,0.0171617,0.0578706,0.038739,-0.0066006,-0.075381,0.0455469,-0.127
 5874,-0.000929,0.0069577,0.0361028,-0.0162075,0.0860766,-0.9663294,-0.
 1389226,-0.1503739,-0.0822755,-0.5527259,0.0671911,-0.1448602,0.047870
 2,-0.5247789,-0.0126647,-0.0737504,-0.0197204,-0.084003,0.0064144,-0.0
 388767,-0.0398814,-0.0348693,-0.0066005,0.2664794,-0.04042,-0.0152493,
 -0.0666513,0.234423,-0.0164982,0.0306996,-0.0130232,0.2577957,0.268737
 ,0.0598283,0.0522945,-0.001854,0.2484312,0.0027333,0.0495421,0.0377464
 ,0.2787005,-1.1963452,-0.5928199,-0.1165834,-0.8645021,-1.2926406,-0.1
 603508,-0.0626676,-0.0112725,-0.4499919,0.4898463,0.1094608,0.0045234,
 0.107731,0.4390372,0.0662572,0.0036394,0.0662143,0.4163033,-2.0228558,
 -0.3510104,-0.3155422,-0.1927793,-0.9832706,0.0741726,-0.5259766,-0.02
 04038,-0.6192751,0.0545231,0.0593578,-0.0395519,0.0166238,-0.0347782,0
 .0117304,-0.0458504,0.0355672,0.0984334,0.0407793,0.0242661,0.0850458,
 0.0453763,0.061635,0.0633172,0.0004212,-0.0190233,-0.0226044,-1.827165
 1,0.4940747,0.0791007,0.5342906,-0.7260212,-0.1117274,-0.1628116,-0.06
 94121,-0.96274,0.2315384,-0.0590993,-0.0325341,-0.0299006,0.3007365,0.
 0106809,0.0206399,-0.0337923,0.236439,0.0650342,-0.0306897,-0.0468092,
 -0.047116,0.0665819,0.0075536,-0.0770831,-0.0032194,-0.0888898,-0.0301
 811,-0.0023039,0.0904059,0.0244532,0.0701621,-0.0466824,0.1276332,-0.0
 305309,0.0209031,2.3332203,-0.8133745,-0.2752275,-0.8404282,0.819024,0
 .3017975,-0.1089267,0.3992517,1.5669717,0.2772367,0.0437768,0.0336328,
 0.0017172,0.2138473,-0.0135678,0.079,-0.0212374,0.2540061,-0.9338299,0
 .2177372,0.0582152,0.1976952,-0.5272607,0.0367508,0.0138808,0.0605941,
 -0.5852413,0.3720709,-0.0763895,-0.330316,-0.0165441,0.204738,-0.06611
 8,-0.4093037,0.0184458,0.2288413,0.4842478,-0.046207,-0.0836489,-0.037
 7568,0.467276,0.0478917,-0.0890015,0.0517078,0.3666183,-1.2204716,0.40
 05976,0.4545211,0.4234102,-0.7002592,-0.2756858,0.719499,-0.4440402,-1
 .0018404,-0.0203042,0.0569643,0.0504687,0.073261,-0.0482516,-0.0141764
 ,0.0572034,-0.0173418,0.0317058,2.2042739,0.0164163,0.1752399,0.111706
 2,1.9214009,0.2279869,0.1053888,0.2740323,1.2880764,-0.7655456,-0.1030
 152,-0.0230455,-0.0946732,-1.2131455,-0.1904717,-0.0033016,-0.1824257,
 -0.7558315\Polar=175.6052876,-0.5172607,153.5279303,5.7800107,7.493206
 4,136.1165124\PG=C01 [X(C6H14Cl1Cu1N2O4)]\NImag=0\\0.94274438,0.046894
 06,0.66647280,0.24840050,-0.09005803,0.37169743,-0.09248535,0.02235875
 ,-0.00785198,0.54871528,0.04190094,-0.16898101,0.03055038,0.02518089,0
 .52278169,-0.01646531,0.03560913,-0.12036958,0.07744823,0.01686980,0.5
 9929679,-0.01479070,0.01922851,0.00501302,-0.11666308,0.01529472,0.042
 65847,0.57970502,0.02155266,-0.01343012,-0.02588412,0.03349747,-0.1068
 1411,-0.04462315,0.03954733,0.60513536,-0.00234429,-0.00929936,0.01804
 668,0.03983113,-0.02429159,-0.13756674,0.05449796,-0.03822951,0.562542
 59,0.00203260,-0.00073944,0.00084636,0.01098335,0.00615733,0.02250073,
 -0.12480534,-0.02689478,-0.12224531,0.13210386,-0.00167283,0.00017014,
 -0.00224534,-0.00750696,-0.00534092,-0.01298742,-0.02498132,-0.0625602
 7,-0.04407856,0.02604279,0.06241613,-0.00175436,0.00132984,-0.00169868
 ,-0.00993886,-0.00571909,-0.01941780,-0.11927939,-0.04426031,-0.257134
 25,0.12734763,0.05232892,0.27760959,-0.00155819,-0.00176884,0.00490692
 ,-0.01120171,0.02043123,-0.00527576,-0.09033463,0.09052713,-0.04075813
 ,-0.00598970,0.01418076,-0.00482272,0.09605367,-0.00018214,0.00161762,
 -0.00345229,0.00491307,-0.01339447,0.00461131,0.09222197,-0.26121646,0
 .09022586,-0.00342174,0.00827013,-0.00274727,-0.10167484,0.27901911,0.
 00258307,0.00135453,-0.00625956,0.01281504,-0.02580574,0.00629072,-0.0
 4163817,0.09410784,-0.09064880,-0.00890479,0.02512562,-0.00858403,0.03
 972935,-0.09710145,0.09578496,-0.00165694,-0.00198457,0.00027017,-0.01
 476391,-0.01190990,0.00077371,-0.21896755,-0.13586647,0.04327177,-0.01
 120091,-0.00909288,0.00384852,0.01195672,0.00812417,-0.00281698,0.2340
 9394,0.00144666,0.00033808,0.00081865,0.01287852,0.01023905,-0.0017998
 7,-0.13909585,-0.16478399,0.03371299,-0.00283205,-0.00341776,0.0013676
 2,-0.02295229,-0.01616707,0.00452343,0.14732486,0.17455488,0.00055046,
 0.00094472,0.00044910,0.01573388,0.01636256,-0.00349702,0.04174640,0.0
 3178557,-0.06216699,-0.02214434,-0.01857832,0.00839785,0.00953322,0.00
 677066,-0.00267602,-0.04931922,-0.03466863,0.06303880,-0.00027277,-0.0
 0279742,0.00098639,-0.16261295,-0.04204413,0.00088440,-0.02653177,-0.0
 2031420,0.00877034,0.00192739,0.00007396,-0.00069616,0.00167322,-0.000
 96109,-0.00185890,-0.00150854,0.00264088,0.00428997,0.38764595,-0.0290
 5943,-0.03337703,0.01071127,-0.07017417,-0.13959837,-0.00194502,0.0079
 4455,0.00699173,0.00000347,0.00038255,0.00048920,0.00045164,0.00075427
 ,0.00124836,-0.00058719,0.00171092,-0.00081672,-0.00183219,-0.01882745
 ,0.70041292,0.00484217,0.00744653,-0.00251708,0.03091257,0.00737190,-0
 .09956341,0.02623140,0.02028343,-0.00589278,-0.00189770,0.00135798,0.0
 0198413,-0.00115999,0.00028104,0.00103078,0.00406864,-0.00286244,-0.00
 337956,-0.14766454,0.06483242,0.61443077,-0.00807657,-0.00015032,-0.01
 356421,-0.11962076,-0.02240247,-0.11925141,0.01253340,0.00416312,0.022
 16155,-0.00260498,0.00226291,0.00330950,0.00085888,-0.00049752,-0.0009
 1940,0.00072685,-0.00042123,-0.00074218,-0.02220380,-0.01069344,-0.018
 46821,0.13768919,0.01415112,0.00989371,0.02942698,-0.02146845,-0.06389
 829,-0.03077559,-0.00674880,-0.00118739,-0.01409848,0.00214453,-0.0003
 9084,-0.00215351,-0.00102375,0.00039116,0.00026891,0.00007017,0.000652
 16,0.00056114,-0.02116308,-0.00744677,-0.01748852,0.02786720,0.0693441
 7,-0.00529926,-0.00424097,-0.00816133,-0.12430599,-0.03514493,-0.25970
 702,-0.00927180,-0.00410143,-0.02025528,0.00338848,-0.00166951,-0.0014
 6986,-0.00036992,0.00012050,0.00155083,-0.00010125,0.00044956,0.000540
 62,0.00845426,0.00314139,0.00982580,0.12657108,0.03758626,0.27401535,-
 0.00079689,0.00012287,-0.00028513,-0.01156686,0.00187460,0.03065168,-0
 .00453126,-0.00487382,0.00072806,0.00017487,-0.00006134,-0.00007600,0.
 00030615,-0.00006548,-0.00023905,-0.00091773,0.00067198,0.00118654,-0.
 06122732,-0.00248288,0.07824941,0.00114813,0.00098182,0.00011781,0.077
 95333,-0.00261675,-0.00024036,0.00137268,-0.00511499,0.00165853,0.0245
 9420,-0.00157995,-0.00237904,-0.00018861,0.00021066,-0.00015611,0.0000
 3712,-0.00012140,0.00016448,-0.00010287,-0.00052024,0.00062197,0.00041
 137,-0.00337694,-0.06641506,-0.01750564,-0.00060033,0.00062952,0.00002
 434,0.00343644,0.06591558,0.00080866,0.00136227,-0.00074909,-0.0032324
 8,-0.00049479,-0.00136307,0.00002764,0.00018115,0.00046411,-0.00006961
 ,0.00008770,0.00024864,0.00000755,-0.00002940,-0.00002695,-0.00025691,
 -0.00018050,0.00028002,0.11807837,-0.03072840,-0.42753274,-0.00160578,
 -0.00105045,0.00256467,-0.11130138,0.02935323,0.43911073,-0.00614574,-
 0.00122854,-0.00103343,0.00498687,-0.03380190,-0.00564637,0.00264397,-
 0.00121811,-0.00003856,0.00006422,0.00009322,0.00028298,-0.00160733,0.
 00056622,0.00002331,-0.00003998,0.00043446,-0.00034770,-0.07598655,0.1
 1445691,0.04042034,-0.00141395,-0.00123302,0.00023923,-0.00310856,0.01
 021429,-0.00088269,0.08051212,-0.00294784,-0.00158623,-0.00053212,0.00
 536879,-0.01885757,-0.00075362,0.00206597,0.00261817,-0.00069480,-0.00
 053438,0.00001041,0.00034756,-0.00031950,0.00080425,0.00046445,0.00056
 608,0.00002355,-0.00076482,0.08951631,-0.41915566,-0.07386115,0.000132
 56,-0.00009617,0.00008816,0.00098671,0.00041422,0.00214341,-0.09694139
 ,0.43827184,0.00195391,0.00212377,-0.00095694,-0.00551187,0.00765124,-
 0.00038792,0.00050185,0.00117484,0.00102998,0.00000898,0.00034929,-0.0
 0076242,0.00038384,-0.00017226,0.00033123,-0.00005611,-0.00038834,-0.0
 0045001,0.02954957,-0.05166272,-0.06025214,-0.00031600,-0.00055397,0.0
 0016274,0.01072533,-0.04150354,-0.00608363,-0.03588423,0.07276637,0.06
 679090,-0.17388116,-0.15090617,-0.00607122,0.00907494,-0.00091994,-0.0
 0585901,-0.00154999,-0.00141447,0.00224155,-0.00016606,0.00024510,0.00
 010312,0.00086522,0.00005762,-0.00065021,0.00118600,-0.00035485,-0.000
 59337,0.00219228,0.00062178,0.00066852,0.00008833,-0.00009446,0.000763
 24,0.00000905,0.00027039,-0.00032095,0.00058430,0.00023945,0.00013176,
 0.68964617,-0.08161868,-0.34064541,0.04516988,-0.02725092,-0.02202128,
 -0.00109508,-0.00279420,-0.00017631,0.00324964,-0.00015206,-0.00036141
 ,-0.00054981,0.00077151,-0.00066043,-0.00106413,0.00015036,-0.00058256
 ,0.00008856,0.00271472,-0.01082693,0.00181418,-0.00059595,-0.00039463,
 0.00039805,-0.00012240,-0.00071290,-0.00068022,-0.00198460,-0.00053224
 ,0.00183763,0.11880882,0.42383917,-0.02608074,0.01493079,-0.07329820,0
 .00136150,0.01075707,0.01762823,0.00027599,0.00339282,-0.00221416,-0.0
 0009275,0.00014139,0.00008436,-0.00089262,0.00029590,0.00082655,-0.000
 68056,0.00010994,0.00017744,0.00014675,0.00274395,0.00175545,0.0021803
 5,-0.00242591,0.00111314,-0.00011786,-0.00022993,-0.00000969,0.0007384
 1,0.00034636,-0.00011228,0.24821583,-0.06116485,0.15724134,-0.02996490
 ,0.00372131,-0.01024282,0.00193026,0.00076587,0.00146286,0.00087617,0.
 00007400,-0.00109122,-0.00011284,-0.00007916,0.00011714,-0.00031213,0.
 00004375,0.00021058,0.00038347,0.00084346,0.00035963,-0.00026841,0.001
 71358,0.00021850,0.00102406,-0.00033597,0.00022467,-0.00001339,-0.0000
 1825,0.00012467,0.00038569,0.00013736,-0.00024039,-0.42891839,0.047108
 00,-0.19648092,0.44924636,-0.04063982,0.00593894,-0.02125208,-0.001332
 17,-0.00293942,-0.00096601,-0.00020653,-0.00020927,0.00014546,0.000139
 91,0.00039242,0.00016565,0.00025184,0.00043188,0.00007820,0.00120125,-
 0.00077302,-0.00097874,0.00156721,0.00152297,0.00039243,0.00003531,0.0
 0067678,0.00084866,-0.00011065,0.00011071,0.00013158,0.00022952,-0.000
 01016,-0.00013624,0.09518286,-0.05838490,0.05503910,-0.05004562,0.0578
 6733,0.00286635,-0.00153110,-0.00623052,0.00177699,0.00002411,0.000598
 15,-0.00055085,-0.00041631,0.00002779,0.00016317,0.00007938,-0.0000669
 1,0.00028322,0.00025933,-0.00004638,0.00065112,-0.00055260,-0.00026247
 ,-0.00048212,0.00036059,-0.00058774,-0.00019890,-0.00005451,0.00014305
 ,0.00012383,0.00007908,-0.00001170,0.00007115,0.00002592,-0.00007616,-
 0.21126362,0.03392750,-0.11184666,0.20571494,-0.03461044,0.11014345,-0
 .59425189,0.08071182,-0.21634130,-0.03395709,0.00261689,-0.01993713,0.
 00303843,0.00101534,-0.00584612,0.00002212,0.00027090,0.00112372,-0.00
 101827,0.00107814,0.00183289,0.00030506,-0.00062980,-0.00013465,0.0068
 4810,-0.00517848,0.00395095,-0.00034926,0.00678998,-0.00101453,-0.0002
 3252,0.00062226,-0.00030773,0.00139377,0.00013402,0.00024236,-0.104172
 80,-0.06060765,-0.02868137,0.00627007,-0.00570665,0.00114870,0.7311706
 4,0.06043752,-0.12236490,0.03406192,0.02855645,0.00247701,0.01976675,-
 0.00043612,-0.00070413,0.00217332,-0.00042731,0.00009504,-0.00024819,0
 .00055015,-0.00028764,-0.00085737,0.00048556,-0.00007187,-0.00029962,0
 .00815543,-0.00947827,0.00682268,0.00250756,-0.00576764,0.00166012,0.0
 0094545,-0.00020671,-0.00013634,0.00126051,0.00061825,0.00130364,-0.07
 194268,0.00555817,-0.02674290,-0.00347349,-0.00531237,0.00258496,-0.01
 787310,0.16284167,-0.20991626,0.04392208,-0.17216864,-0.02507294,0.007
 59346,0.01737656,-0.00080240,0.00560396,-0.00672925,-0.00039131,0.0003
 8439,0.00074214,-0.00140669,0.00092900,0.00248596,0.00014651,-0.000470
 47,0.00000450,-0.00244553,0.00210980,0.00105727,0.00006811,-0.00039399
 ,-0.00028665,0.00054294,-0.00030487,0.00037587,-0.00070574,-0.00032858
 ,-0.00063724,-0.02566159,-0.02297711,0.00828017,-0.00005324,0.00152208
 ,0.00784555,0.26619172,-0.04197417,0.14941306,-0.00009462,-0.00003311,
 -0.00003104,-0.00002215,-0.00002858,0.00002479,-0.00000374,0.00000547,
 0.00000477,-0.00000437,-0.00000025,0.00000162,0.00000070,-0.00000138,-
 0.00000148,0.00000286,0.00000053,-0.00000260,0.00007853,0.00000741,0.0
 0004002,0.00001227,0.00000913,-0.00000213,0.00000305,0.00000570,-0.000
 01142,-0.00002410,0.00000918,-0.00001756,0.00004580,0.00004481,0.00000
 615,-0.00000532,-0.00000256,-0.00000157,0.00010996,0.00004758,0.000029
 23,0.11587058,-0.00003242,-0.00002102,-0.00001028,-0.00001438,-0.00001
 681,0.00001570,0.00000026,0.00000367,0.00000143,-0.00000218,-0.0000005
 8,0.00000140,-0.00000048,-0.00000055,-0.00000076,0.00000144,0.00000057
 ,-0.00000121,0.00005348,0.00001710,0.00001567,0.00000737,0.00000638,-0
 .00000191,0.00000282,0.00000185,-0.00000542,-0.00001978,0.00000077,-0.
 00001639,0.00001657,0.00002126,0.00000099,-0.00000243,-0.00000226,-0.0
 0000050,0.00003475,0.00002272,0.00000814,-0.11822634,0.29760407,0.0000
 3382,0.00000944,0.00000947,0.00000566,0.00000885,-0.00001352,0.0000023
 3,-0.00000158,-0.00000049,0.00000240,-0.00000030,-0.00000089,-0.000000
 49,0.00000061,0.00000081,-0.00000129,-0.00000037,0.00000026,-0.0000304
 2,-0.00001454,-0.00003556,-0.00000592,-0.00000430,0.00000098,-0.000014
 93,0.00000323,-0.00000090,0.00001924,-0.00000035,0.00001206,-0.0000192
 9,-0.00001641,-0.00000292,0.00000179,0.00000177,0.00000165,-0.00003916
 ,-0.00002350,-0.00002233,0.02705747,-0.04881999,0.06118894,0.00009525,
 0.00001852,0.00002088,-0.00002225,-0.00001421,-0.00000893,0.00000405,0
 .00000901,-0.00000687,0.00000107,-0.00000112,-0.00000024,-0.00000333,0
 .00000152,0.00000262,0.00000076,-0.00000192,-0.00000095,0.00002768,-0.
 00001328,-0.00003412,-0.00000119,0.00000194,-0.00000013,-0.00005441,0.
 00002219,-0.00001501,0.00002112,0.00000465,0.00000145,-0.00007082,-0.0
 0004719,-0.00000853,0.00000107,-0.00000103,0.00000477,-0.00025550,-0.0
 0000214,-0.00019075,-0.11052585,0.11027343,-0.02399172,0.57379651,-0.0
 0042485,-0.00008291,-0.00013671,-0.00001498,-0.00004583,0.00000865,0.0
 0000028,0.00000575,0.00002630,-0.00000903,0.00000145,-0.00000039,0.000
 00519,-0.00000632,-0.00000613,0.00000389,0.00000192,-0.00000569,0.0001
 3264,-0.00010747,0.00002119,0.00001539,0.00000308,0.00000161,-0.000068
 51,0.00003894,-0.00004464,0.00004582,0.00002893,0.00003144,0.00020733,
 0.00016158,0.00004796,-0.00001806,0.00000106,-0.00000488,0.00056859,0.
 00015159,0.00005658,0.11485745,-0.27330249,0.04622777,-0.06786817,0.55
 212748,-0.00016562,-0.00004311,-0.00003035,0.00000361,-0.00000171,0.00
 003463,-0.00001152,-0.00000073,0.00001241,-0.00000728,-0.00000036,0.00
 000198,0.00000308,-0.00000377,-0.00000472,0.00000188,0.00000259,0.0000
 0020,0.00005147,0.00002177,0.00013085,0.00001531,0.00000419,-0.0000005
 7,0.00012119,-0.00004109,0.00001787,-0.00004532,0.00000099,-0.00001519
 ,0.00012205,0.00008878,0.00000996,-0.00000579,-0.00000327,-0.00000979,
 0.00033000,0.00003068,0.00025726,-0.02391519,0.04646188,-0.06331614,-0
 .01589240,-0.01082246,0.62561246,0.00713680,0.00144915,0.00258345,0.00
 031002,0.00116982,-0.00012858,-0.00008647,-0.00024312,-0.00038683,0.00
 014534,-0.00000238,-0.00001559,-0.00004347,0.00009060,0.00008200,-0.00
 009859,-0.00002137,0.00012734,-0.00487328,0.00229312,0.00106169,-0.000
 30391,-0.00014930,-0.00001002,0.00173658,-0.00099965,0.00112771,-0.000
 82910,-0.00042141,-0.00016367,-0.00286139,-0.00252461,-0.00090616,0.00
 032010,-0.00000180,0.00000603,-0.00968406,-0.00406092,0.00229516,-0.00
 019120,-0.00091117,0.00028794,0.00315631,0.00401185,-0.00233374,0.7159
 3124,-0.00008377,-0.00010378,0.00008387,-0.00021346,-0.00072860,0.0002
 5561,0.00008464,0.00016401,0.00003239,-0.00005393,-0.00000712,0.000012
 30,-0.00001555,-0.00000643,-0.00000078,0.00004685,-0.00001182,-0.00006
 181,0.00222806,-0.00022264,-0.00043636,0.00015541,0.00014117,-0.000031
 11,-0.00070905,0.00048238,-0.00041858,0.00023758,0.00014020,-0.0000426
 1,0.00021513,0.00032577,0.00001321,-0.00003718,-0.00005855,0.00000369,
 0.00032448,0.00090159,-0.00002217,0.00028039,0.00036246,0.00013510,0.0
 0026870,-0.00286783,0.00641091,-0.25879573,0.13776331,-0.00268329,-0.0
 0007468,-0.00092554,0.00005501,0.00001279,0.00003583,-0.00008760,-0.00
 006473,0.00014648,-0.00004646,0.00001090,0.00000621,0.00003748,-0.0000
 3796,-0.00004198,0.00000249,0.00001958,0.00000457,0.00019719,0.0000541
 8,0.00030239,0.00007717,-0.00000598,0.00000444,0.00072477,-0.00016210,
 0.00029262,-0.00014535,0.00008662,0.00005562,0.00124169,0.00086587,0.0
 0038210,-0.00009201,0.00004422,-0.00001023,0.00464400,0.00205381,-0.00
 014784,0.00006863,-0.00060473,0.00022515,0.00062930,0.00332623,-0.0050
 4839,0.17261074,-0.05021401,0.19634530,0.00035673,0.00007263,0.0001810
 4,-0.00002244,0.00002123,0.00002126,0.00000475,0.00000895,-0.00004585,
 0.00000112,-0.00000202,0.00000177,-0.00000908,0.00000638,0.00001118,-0
 .00000132,-0.00000336,0.00000551,-0.00045991,0.00054970,0.00017398,-0.
 00001227,0.00001575,-0.00001007,0.00007936,-0.00001636,0.00005018,-0.0
 0014839,-0.00002002,-0.00011756,-0.00031938,-0.00021873,-0.00008003,0.
 00002435,-0.00001401,-0.00000203,-0.00126706,0.00008053,-0.00032635,0.
 00005092,-0.00031528,0.00001977,0.00257633,0.00034141,0.00147717,0.001
 45025,-0.00008424,-0.00118903,0.08959312,-0.00020949,0.00003743,-0.000
 09876,-0.00002597,-0.00009008,-0.00000350,0.00001300,0.00001242,0.0000
 2186,-0.00000447,0.00000055,0.00000009,0.00000091,-0.00000205,-0.00000
 262,0.00000338,0.00000123,-0.00000753,0.00050709,-0.00048624,-0.000182
 24,0.00001634,0.00001308,-0.00000193,-0.00009456,0.00002800,-0.0000684
 1,0.00016553,0.00003991,0.00013128,0.00013254,0.00009903,0.00005177,-0
 .00001082,0.00000560,0.00000204,0.00044483,0.00009094,-0.00008917,0.00
 016378,-0.00018269,0.00041554,-0.00136588,0.00163542,0.00167003,-0.000
 59443,0.00013977,0.00155182,0.07114381,0.15681000,-0.00043220,-0.00018
 654,-0.00013740,-0.00003333,-0.00004121,0.00007188,-0.00001053,0.00000
 527,0.00002881,-0.00001167,0.00000037,0.00000238,0.00000521,-0.0000072
 2,-0.00000825,0.00000659,0.00000283,-0.00000538,0.00000643,0.00018134,
 0.00023631,0.00003325,0.00001195,-0.00000448,0.00008304,-0.00000630,0.
 00000228,-0.00007274,0.00002382,-0.00005047,0.00020709,0.00018177,0.00
 002463,-0.00002005,-0.00000687,-0.00000647,0.00047951,0.00020735,0.000
 09292,0.00038892,0.00050623,-0.00027807,-0.00168415,0.00001703,0.00220
 265,0.00015746,-0.00011279,0.00008580,0.08481068,0.17641534,0.33988060
 ,0.00004173,0.00000995,0.00001021,0.00000874,0.00001265,0.00000192,-0.
 00000274,-0.00000346,-0.00000319,0.00000032,-0.00000019,0.00000009,0.0
 0000036,0.00000050,0.00000045,-0.00000107,0.00000014,0.00000143,-0.000
 01847,0.00000619,0.00001712,-0.00000232,-0.00000118,-0.00000061,0.0000
 3288,-0.00001238,0.00001081,-0.00000754,-0.00000504,-0.00000091,-0.000
 01027,-0.00001416,-0.00000385,0.00000191,0.00000034,-0.00000030,-0.000
 01876,-0.00002359,0.00004239,-0.00490008,-0.00092811,-0.01346886,-0.08
 410336,0.00334627,-0.09204332,-0.00093385,0.00119138,-0.00137879,-0.00
 137655,-0.00019820,0.00106562,0.08921378,0.00010123,0.00002208,0.00003
 321,0.00000914,0.00001587,-0.00000222,-0.00000201,-0.00000432,-0.00000
 564,0.00000232,0.00000013,-0.00000028,-0.00000067,0.00000135,0.0000011
 5,-0.00000165,-0.00000028,0.00000186,-0.00004574,0.00002627,0.00000536
 ,-0.00000456,-0.00000222,-0.00000036,0.00003993,-0.00002102,0.00001639
 ,-0.00001129,-0.00000725,-0.00000275,-0.00004120,-0.00003628,-0.000011
 03,0.00000562,0.00000026,0.00000044,-0.00010310,-0.00004216,0.00002637
 ,0.00879791,0.00204826,0.02888822,0.00338424,-0.05068874,0.00781306,-0
 .00176507,0.00196522,-0.00204957,-0.00024694,0.00039376,0.00068725,0.0
 0199859,0.05322553,0.00006303,0.00001780,0.00002147,0.00000675,0.00001
 310,-0.00000761,0.00000069,-0.00000282,-0.00000413,0.00000164,0.000000
 11,-0.00000018,-0.00000060,0.00000089,0.00000086,-0.00000133,-0.000000
 17,0.00000138,-0.00003958,0.00000731,-0.00000528,-0.00000423,-0.000003
 10,0.00000041,0.00001175,-0.00000887,0.00000939,-0.00000030,-0.0000037
 4,0.00000180,-0.00003087,-0.00002794,-0.00000696,0.00000358,0.00000073
 ,-0.00000008,-0.00008090,-0.00003020,0.00000227,-0.00048174,-0.0002212
 4,-0.00324444,-0.09388877,0.00394816,-0.30653921,-0.00038345,0.0000248
 5,-0.00001414,-0.00015531,0.00003319,-0.00038344,0.10093810,-0.0047538
 3,0.32745434,0.00016869,0.00004325,0.00005198,0.00000616,0.00002064,-0
 .00001921,0.00000327,-0.00000245,-0.00001019,0.00000487,-0.00000024,-0
 .00000080,-0.00000193,0.00000260,0.00000305,-0.00000213,-0.00000144,0.
 00000234,-0.00007218,0.00001231,-0.00004731,-0.00001166,-0.00000499,0.
 00000051,-0.00001144,-0.00000234,0.00000909,0.00000760,-0.00000854,0.0
 0000502,-0.00008998,-0.00007036,-0.00001446,0.00000789,0.00000183,0.00
 000380,-0.00021661,-0.00005937,-0.00007445,-0.00979948,0.00039381,0.00
 823382,-0.22448863,0.02505682,0.13812226,0.00026953,-0.00028594,-0.000
 40136,0.00001337,-0.00017735,-0.00060307,0.01130738,-0.00132096,-0.007
 56859,0.24020024,0.00012942,0.00001802,0.00003938,-0.00000402,0.000001
 65,0.00000315,0.00000162,0.00000291,-0.00000967,0.00000245,-0.00000122
 ,0.00000053,-0.00000213,0.00000205,0.00000207,-0.00000010,-0.00000088,
 0.00000085,-0.00000701,0.00003362,-0.00002665,-0.00000267,0.00000264,-
 0.00000117,-0.00001062,0.00000444,0.00000274,-0.00001767,-0.00000626,-
 0.00001713,-0.00007165,-0.00004583,-0.00001283,0.00000477,-0.00000169,
 0.00000352,-0.00019908,-0.00003186,-0.00008372,0.02206635,-0.00047691,
 -0.02010199,0.02768893,-0.05708433,-0.02341703,0.00013240,-0.00018798,
 -0.00012417,0.00012800,-0.00075747,-0.00040963,-0.00035161,-0.00065150
 ,0.00054868,-0.02538192,0.05749589,-0.00005418,-0.00001070,-0.00002299
 ,-0.00000647,-0.00000890,0.00000454,0.00000081,0.00000135,0.00000337,-
 0.00000125,0.00000009,0.00000010,0.00000065,-0.00000071,-0.00000076,0.
 00000087,0.00000022,-0.00000102,0.00002836,-0.00001105,0.00000397,0.00
 000264,0.00000202,0.00000002,-0.00000994,0.00000524,-0.00000708,0.0000
 0295,0.00000348,0.00000265,0.00002631,0.00002192,0.00000787,-0.0000025
 5,0.00000022,-0.00000037,0.00007781,0.00002099,0.00000359,-0.00668275,
 0.00002462,0.00489360,0.14077823,-0.02150956,-0.16283801,0.00039939,-0
 .00032143,0.00026414,-0.00055183,-0.00000287,0.00032570,0.02556309,-0.
 00372788,-0.01766171,-0.15161880,0.02551787,0.17189896,-0.00582402,-0.
 00129146,-0.00208156,-0.00047282,-0.00085649,0.00022018,0.00001767,0.0
 0016525,0.00033930,-0.00012335,0.00000035,0.00001371,0.00004610,-0.000
 07771,-0.00008129,0.00008473,0.00002018,-0.00009892,0.00238821,-0.0007
 9733,-0.00025495,0.00025574,0.00012625,0.00001506,-0.00157068,0.000846
 70,-0.00076535,0.00030423,0.00031914,0.00002905,0.00244216,0.00216709,
 0.00065205,-0.00028744,-0.00002070,-0.00001153,0.00689108,0.00244674,-
 0.00098779,0.00193441,0.00185277,0.00068018,-0.01373685,-0.00454316,-0
 .02316682,-0.58951549,0.18759236,-0.17722856,-0.00637643,0.00001464,0.
 00334743,-0.00226989,-0.00282659,0.00105569,-0.00160922,-0.00054182,-0
 .00080902,0.92953241,0.00267100,0.00057055,0.00096598,0.00027730,0.000
 36803,-0.00010665,0.00000228,-0.00005938,-0.00015087,0.00005874,-0.000
 00493,-0.00000829,-0.00002094,0.00003429,0.00003590,-0.00003740,-0.000
 01301,0.00004126,-0.00099141,0.00043445,0.00002009,-0.00011590,-0.0000
 6452,-0.00000584,0.00057591,-0.00040814,0.00029103,-0.00012032,-0.0001
 5219,0.00000178,-0.00110648,-0.00100246,-0.00031240,0.00012589,0.00001
 437,0.00000205,-0.00335241,-0.00124682,0.00063003,-0.00038536,-0.00099
 147,-0.00163974,-0.01053338,0.00049171,-0.03042630,0.18552082,-0.15015
 962,0.06000529,0.00176740,-0.00060277,-0.00114196,-0.00389089,-0.00517
 894,-0.00049683,0.00074603,0.00098723,0.00043901,-0.26806241,0.3688126
 4,0.00040538,0.00017899,0.00007401,0.00006476,0.00001470,-0.00010311,0
 .00002483,0.00000280,-0.00002957,0.00001879,-0.00000491,-0.00000559,-0
 .00000828,0.00000903,0.00001092,-0.00000563,-0.00000300,0.00000086,0.0
 0015809,-0.00016379,-0.00041711,-0.00004426,-0.00001650,0.00000703,-0.
 00000936,-0.00003516,-0.00018679,0.00012172,-0.00005268,0.00005605,-0.
 00027831,-0.00020974,-0.00000254,0.00002066,0.00001033,0.00003247,-0.0
 0002445,0.00028182,-0.00086394,0.00141995,0.00188465,0.00003553,-0.016
 82883,-0.01350786,0.00253005,-0.19777957,0.07009087,-0.18266894,0.0005
 8163,0.00171094,-0.00167953,0.00381729,0.00417504,0.00144362,0.0019596
 2,0.00034188,-0.00029499,0.09963708,0.01758042,0.67615142,-0.00232716,
 -0.00086043,-0.00052308,0.00033844,0.00034893,-0.00026687,-0.00005821,
 -0.00010960,0.00016937,-0.00001753,0.00001587,-0.00001001,0.00004676,-
 0.00003502,-0.00004969,-0.00001011,0.00002219,0.00000939,-0.00058784,-
 0.00064238,0.00016661,-0.00003385,-0.00015452,0.00006229,0.00004107,-0
 .00003197,0.00002561,0.00007252,-0.00002805,0.00010200,0.00109401,0.00
 082084,0.00019467,-0.00009434,0.00003653,-0.00007263,0.00173098,-0.000
 59604,0.00103635,0.00026794,0.00012631,0.00005341,-0.00453721,0.001622
 97,0.00454551,-0.00033646,-0.00066224,-0.00048449,-0.00400905,-0.01044
 813,0.00347824,0.00031608,0.00024666,-0.00001366,-0.00097222,-0.001290
 65,-0.00016979,-0.00053108,0.00025990,-0.00003118,0.09822605,0.0005557
 4,-0.00013484,0.00019244,0.00001273,0.00001909,0.00003053,0.00001005,0
 .00000106,-0.00005073,0.00001767,-0.00000315,-0.00000111,-0.00000908,0
 .00001203,0.00001136,-0.00000380,-0.00000651,0.00000463,-0.00006856,0.
 00024348,-0.00013068,-0.00002321,0.00000467,-0.00000576,-0.00001664,0.
 00000206,0.00002766,-0.00004445,-0.00002040,-0.00005517,-0.00047874,-0
 .00029125,-0.00010527,0.00002406,-0.00001281,0.00002452,-0.00170047,0.
 00006299,-0.00059985,0.00001567,0.00016528,-0.00007909,0.00102668,-0.0
 0005245,-0.00117431,-0.00003220,0.00017595,-0.00021157,-0.00394758,-0.
 01743916,0.00947872,0.00000978,-0.00006999,0.00007302,0.00055209,0.000
 46838,-0.00006734,0.00025825,0.00024734,0.00107066,0.12695973,0.391961
 24,-0.00147684,-0.00047287,-0.00052592,0.00012457,0.00012535,-0.000014
 53,-0.00004211,-0.00003186,0.00010472,-0.00001812,0.00000622,-0.000003
 15,0.00002408,-0.00002412,-0.00002963,0.00000299,0.00001102,-0.0000020
 2,-0.00011180,-0.00030528,0.00020617,0.00001749,-0.00007333,0.00002975
 ,0.00004543,-0.00000977,-0.00001264,0.00001823,0.00001440,0.00004526,0
 .00082156,0.00058903,0.00015056,-0.00007167,0.00002539,-0.00003129,0.0
 0171964,-0.00013960,0.00069874,-0.00020072,-0.00012774,-0.00014491,0.0
 0141820,-0.00135586,-0.00183699,-0.00060263,-0.00041827,0.00009535,-0.
 01250945,-0.03318051,0.01334128,0.00013078,-0.00000555,0.00020207,0.00
 040716,0.00047473,0.00048534,0.00266648,0.00094840,-0.00120946,-0.0525
 6011,-0.10262327,0.09596829,0.00397173,-0.00015162,0.00146371,0.000334
 12,0.00012174,-0.00004042,0.00007574,-0.00000905,-0.00025875,0.0000872
 8,-0.00000844,-0.00001044,-0.00004469,0.00006283,0.00007453,-0.0000400
 0,-0.00002964,0.00003456,0.00058598,0.00240823,-0.00222237,-0.00017704
 ,-0.00000283,0.00001476,-0.00077753,0.00023671,-0.00003135,-0.00033772
 ,-0.00016533,-0.00043813,-0.00244254,-0.00160594,-0.00050409,0.0001353
 8,-0.00004260,0.00010700,-0.01083160,-0.00301842,-0.00384068,0.0019490
 6,0.00076382,-0.00028497,-0.02831743,0.00186066,0.02218745,0.00439243,
 -0.00097627,-0.00518500,-0.08340003,-0.06229247,-0.08123169,0.00200808
 ,0.00193573,0.00023946,-0.00216779,-0.00522796,-0.00090609,0.00013915,
 -0.00075763,0.00296264,-0.07912840,-0.13284962,0.05548805,0.41690083,-
 0.00093081,-0.00017290,-0.00023942,-0.00000875,-0.00046476,0.00064051,
 0.00001607,0.00007149,0.00001730,-0.00003109,-0.00001745,0.00000844,-0
 .00000971,-0.00001280,-0.00000722,0.00001911,-0.00000053,-0.00002802,0
 .00024883,0.00264447,-0.00040834,0.00016311,0.00018109,-0.00008571,0.0
 0020374,-0.00000273,-0.00002894,-0.00038470,0.00008968,-0.00031430,0.0
 0012698,0.00016954,-0.00000608,-0.00001185,-0.00006522,-0.00000626,-0.
 00070933,0.00210597,-0.00089946,0.00136131,0.00211238,0.00061173,-0.02
 629433,0.00523586,0.01945593,-0.00084887,0.00138985,0.00059856,-0.0812
 3092,-0.14296833,-0.17499548,0.00068048,0.00080094,0.00042331,-0.00466
 650,-0.00406519,-0.00116479,0.00582437,-0.00168037,-0.00604290,-0.0988
 0028,-0.37922950,0.10937096,0.16468666,0.65689115,0.00112570,0.0002045
 5,0.00072330,-0.00013153,0.00048911,-0.00042375,-0.00001189,-0.0000620
 2,-0.00011329,0.00001941,0.00000429,0.00000713,-0.00000800,0.00001294,
 0.00002624,-0.00002269,0.00000154,0.00004360,-0.00280629,0.00117890,0.
 00302480,-0.00015253,-0.00008725,0.00002749,0.00078689,-0.00027072,0.0
 0039488,-0.00054714,-0.00004065,-0.00039931,-0.00068767,-0.00058304,-0
 .00025774,0.00007934,-0.00000586,-0.00004462,-0.00376257,-0.00067998,0
 .00083256,-0.00058774,-0.00018075,0.00009444,0.00239547,0.00162792,-0.
 00185737,0.00633499,-0.00346761,-0.00732556,-0.09946444,-0.15114745,-0
 .32962873,-0.00101960,-0.00041453,0.00136980,-0.00005429,-0.00022236,0
 .00046889,0.02966204,-0.00546998,-0.03106204,0.03909231,0.09632200,-0.
 09949002,-0.03053263,0.07785140,0.62847511,-0.00110781,-0.00030303,-0.
 00043963,0.00001251,-0.00012678,0.00016453,-0.00002272,-0.00000191,0.0
 0006389,-0.00003170,0.00000558,0.00000395,0.00001275,-0.00001530,-0.00
 001898,0.00000487,0.00000967,-0.00000959,0.00044368,0.00007309,-0.0001
 0730,0.00007088,0.00002643,-0.00001353,0.00018748,-0.00006820,-0.00003
 260,-0.00002959,0.00004092,0.00001151,0.00052084,0.00041599,0.00009494
 ,-0.00004826,-0.00000892,-0.00001164,0.00097035,0.00040862,0.00026382,
 0.01050020,0.01036296,0.00288481,-0.12274153,-0.05256128,-0.01737398,-
 0.02850043,0.01389104,-0.03812368,0.00595786,0.00230249,-0.00695529,-0
 .01125446,-0.01196120,0.00045240,-0.01559521,-0.01905610,-0.00572750,-
 0.08894129,-0.00253147,-0.01792947,-0.01352117,0.00681365,0.00515443,-
 0.16484897,0.00260522,0.07380452,0.53485784,0.00019207,0.00006977,0.00
 004574,-0.00011776,-0.00004861,0.00003266,0.00001012,0.00002473,-0.000
 01893,-0.00000406,-0.00000300,0.00000385,-0.00000708,0.00000184,0.0000
 0475,0.00000482,-0.00000188,-0.00000248,-0.00003222,-0.00002916,0.0006
 3838,0.00001230,0.00002480,-0.00000352,0.00014590,-0.00001633,0.000031
 11,-0.00003066,0.00002911,-0.00001723,-0.00010718,-0.00006175,-0.00004
 191,0.00000807,-0.00000986,0.00000283,-0.00038506,0.00013381,-0.000099
 17,-0.02468984,-0.02394114,-0.00528429,-0.04705091,-0.15343216,-0.0236
 7537,0.01860999,0.02378555,0.01211529,0.01744514,-0.00199728,-0.008019
 12,-0.00277173,-0.00345834,0.00052519,0.00531265,0.00473367,0.00133000
 ,-0.00309963,-0.10275646,0.00649667,-0.02812827,0.00911446,0.02097597,
 0.02134228,-0.10454259,-0.02211671,-0.07393764,0.60398456,0.00152410,0
 .00021655,0.00049341,0.00013241,0.00011705,-0.00011990,0.00002747,-0.0
 0000547,-0.00009782,0.00004265,-0.00000383,-0.00000780,-0.00001865,0.0
 0002485,0.00002739,-0.00001639,-0.00001207,0.00001424,-0.00014912,0.00
 020906,-0.00099260,-0.00008808,-0.00002836,0.00001022,-0.00039202,0.00
 011193,-0.00000808,0.00004915,-0.00008277,-0.00001999,-0.00086899,-0.0
 0062566,-0.00013172,0.00005453,0.00000673,0.00004405,-0.00242263,-0.00
 081150,-0.00104291,0.00390279,0.00281084,-0.00034070,0.00120579,-0.005
 05726,-0.08731912,-0.01267594,-0.00062247,-0.00706234,0.03069961,-0.00
 253826,-0.01873273,-0.02294264,-0.02890076,-0.00305269,0.01176624,0.01
 778898,0.00275112,-0.03640477,0.00243435,-0.18708014,0.00957812,-0.003
 41659,-0.00704981,0.03567251,-0.00954615,-0.12876443,0.00486701,-0.018
 64956,0.52474639,-0.00030078,-0.00006792,-0.00010020,-0.00002412,-0.00
 003339,0.00001756,-0.00000390,0.00000448,0.00001841,-0.00000710,0.0000
 0034,0.00000086,0.00000263,-0.00000471,-0.00000469,0.00000441,0.000001
 30,-0.00000432,0.00010890,-0.00005488,0.00003329,0.00001457,0.00000618
 ,0.00000053,-0.00004494,0.00003621,-0.00002847,0.00001341,0.00001705,0
 .00000249,0.00013542,0.00011281,0.00003027,-0.00001619,-0.00000169,-0.
 00000163,0.00034309,0.00009169,0.00001077,-0.00013905,-0.00010246,0.00
 005698,0.00103307,0.00078830,-0.00052521,0.00503541,0.00203008,0.00407
 123,0.00042249,0.00012560,-0.00021585,-0.00029025,-0.00019285,-0.00000
 484,0.00049143,0.00002154,0.00000443,-0.03106043,0.00890747,-0.0115477
 9,-0.00005922,-0.00010830,0.00007794,0.00005117,-0.00105182,-0.0015251
 1,0.00247755,-0.00139475,0.00033782,0.41872864,0.00003944,0.00003263,0
 .00000012,0.00001013,0.00002928,-0.00001972,0.00000009,-0.00000712,-0.
 00000268,0.00000320,0.00000085,-0.00000088,-0.00000065,0.00000036,0.00
 000098,-0.00000259,0.00000045,0.00000262,-0.00007063,-0.00001712,-0.00
 002267,-0.00000908,-0.00000687,0.00000144,0.00002484,-0.00000529,0.000
 01277,0.00000744,-0.00000700,0.00000360,-0.00002751,-0.00003241,-0.000
 00281,0.00000218,0.00000346,0.00000223,-0.00003738,-0.00001528,-0.0000
 4265,-0.00014837,0.00007573,0.00020582,0.00080942,-0.00068307,-0.00058
 669,0.00198302,0.00680973,-0.00310794,-0.00016804,-0.00007640,0.000065
 83,-0.00035785,0.00018278,0.00039214,-0.00077732,-0.00072926,-0.000522
 23,0.01326695,-0.01335455,0.00860308,-0.00006004,0.00008094,0.00007915
 ,-0.00023053,0.00003284,0.00099312,-0.00091006,0.00025187,-0.00119812,
 -0.17197866,0.08352682,0.00005147,0.00000421,0.00002159,0.00000230,-0.
 00000855,-0.00001022,0.00000343,0.00000480,-0.00000219,0.00000176,-0.0
 0000040,-0.00000072,-0.00000135,0.00000060,0.00000063,0.00000052,-0.00
 000090,-0.00000134,0.00004782,-0.00002883,-0.00007925,-0.00000174,-0.0
 0000124,0.00000031,-0.00006807,0.00002880,-0.00002434,0.00001826,-0.00
 000006,0.00000637,-0.00003379,-0.00001700,-0.00000054,0.00000145,0.000
 00009,0.00000366,-0.00005374,-0.00001684,-0.00009688,-0.00001254,0.000
 25233,0.00025172,0.00000365,-0.00023574,-0.00032917,0.00659798,-0.0042
 9809,-0.00385130,-0.00012650,-0.00006946,-0.00000151,-0.00012155,0.000
 17712,0.00022744,-0.00012693,-0.00090807,0.00000099,0.03313766,-0.0120
 8859,0.01526403,0.00016373,0.00011416,0.00002633,-0.00170871,0.0010706
 9,0.00077866,0.00202985,-0.00218434,-0.00227920,0.15539217,-0.05950795
 ,0.11793724,0.00258933,0.00064085,0.00087241,0.00026966,0.00055206,-0.
 00014793,-0.00002975,-0.00011715,-0.00016251,0.00006397,0.00000148,-0.
 00000679,-0.00001584,0.00003718,0.00003500,-0.00004987,-0.00000638,0.0
 0005922,-0.00157268,0.00062939,0.00017941,-0.00015031,-0.00009147,0.00
 000338,0.00086152,-0.00048472,0.00052232,-0.00027514,-0.00018794,-0.00
 003645,-0.00110786,-0.00102860,-0.00029447,0.00013377,0.00002425,0.000
 01003,-0.00311496,-0.00119029,0.00045635,-0.00002480,-0.00016520,-0.00
 019767,-0.00196934,-0.00148915,0.00224593,-0.10462095,0.05585501,0.043
 20153,0.00037887,-0.00033258,0.00001286,0.00109647,0.00058271,-0.00031
 298,0.00136787,0.00030334,-0.00036101,-0.17565359,0.06850422,0.1318050
 0,-0.00000883,0.00018615,-0.00036171,0.00182883,-0.00027588,0.00033765
 ,0.00693196,0.00697150,-0.00003486,-0.39722198,0.15809978,-0.19581662,
 0.66359287,-0.00165077,-0.00039104,-0.00059125,-0.00013895,-0.00026024
 ,0.00006270,0.00000632,0.00005130,0.00009915,-0.00003708,0.00000038,0.
 00000430,0.00001394,-0.00002228,-0.00002246,0.00002493,0.00000664,-0.0
 0002902,0.00077528,-0.00037875,-0.00004493,0.00007986,0.00003941,0.000
 00175,-0.00040526,0.00023606,-0.00025409,0.00013531,0.00009863,0.00003
 396,0.00071675,0.00064702,0.00020617,-0.00007947,-0.00000692,-0.000010
 26,0.00206989,0.00070579,-0.00025932,0.00005700,-0.00014718,0.00003632
 ,0.00072032,0.00047929,0.00258273,0.05415436,-0.01259544,-0.01609468,0
 .00016941,0.00060377,-0.00017482,0.00051154,0.00019102,-0.00014562,0.0
 0056305,-0.00000344,-0.00050421,0.06039598,-0.09499060,-0.08772951,0.0
 0015256,-0.00041414,-0.00029916,-0.00079501,0.00129666,-0.00251858,0.0
 1010928,0.01353750,-0.00480360,0.16267301,-0.07609614,0.07684089,-0.28
 487946,0.16487940,-0.00175654,-0.00043669,-0.00058507,-0.00016847,-0.0
 0031283,0.00013328,0.00000449,0.00005850,0.00010844,-0.00004651,0.0000
 0261,0.00000695,0.00001598,-0.00002415,-0.00002602,0.00002932,0.000006
 65,-0.00003282,0.00085299,-0.00028859,0.00011988,0.00010560,0.00005945
 ,-0.00000396,-0.00036948,0.00022482,-0.00022779,0.00010068,0.00011867,
 0.00001048,0.00079696,0.00069933,0.00018681,-0.00008536,-0.00001498,-0
 .00001972,0.00203572,0.00066225,0.00005565,-0.00013633,-0.00055525,-0.
 00018905,0.00264449,0.00228545,-0.00249377,0.03269997,-0.01238341,0.03
 128242,0.00234716,0.00102171,-0.00130960,-0.00105754,-0.00129947,-0.00
 023324,-0.00041026,-0.00017617,-0.00058749,0.06116785,-0.05524903,-0.2
 8939856,-0.00003097,-0.00068945,-0.00022271,-0.00196806,-0.00357787,-0
 .01055082,0.02741551,-0.01782848,-0.01927392,-0.14683666,0.05427368,-0
 .12693310,0.02675778,0.03213982,0.41705701,0.00045142,0.00009271,0.000
 14469,0.00006467,0.00008452,-0.00005643,0.00000457,-0.00001281,-0.0000
 2693,0.00001512,0.00000006,-0.00000323,-0.00000423,0.00000676,0.000006
 96,-0.00000865,-0.00000185,0.00000789,-0.00021815,0.00008636,-0.000267
 17,-0.00003457,-0.00002228,0.00000589,-0.00005554,0.00000189,0.0000286
 1,-0.00000359,-0.00003721,-0.00000851,-0.00023750,-0.00019541,-0.00004
 058,0.00001995,0.00000485,0.00001017,-0.00061496,-0.00026269,-0.000169
 78,-0.00317485,-0.00379974,-0.00089765,0.01113809,-0.02386336,0.005759
 52,-0.00036856,-0.00104640,-0.00208303,-0.00119445,0.00025665,-0.00024
 248,0.00093843,0.00107084,0.00006909,0.00079370,0.00087354,0.00016352,
 -0.00653226,0.01187264,-0.00524054,0.00076100,0.00138233,-0.00012531,-
 0.02294233,0.02399569,0.00191211,-0.10329978,0.10696372,-0.02655295,0.
 00101893,0.00009246,0.00030343,-0.00010557,-0.00170132,0.00145481,0.12
 236921,-0.00014126,-0.00002559,-0.00004952,0.00000216,-0.00000289,0.00
 001237,-0.00000252,0.00000103,0.00000756,-0.00000254,0.00000036,0.0000
 0025,0.00000175,-0.00000213,-0.00000235,0.00000135,0.00000105,-0.00000
 137,-0.00000117,-0.00001024,0.00001183,0.00000663,-0.00000008,-0.00000
 027,0.00000836,-0.00000183,-0.00000404,-0.00000270,0.00000378,0.000001
 20,0.00006788,0.00005337,0.00001246,-0.00000552,-0.00000038,-0.0000027
 1,0.00018188,0.00004392,0.00005127,-0.00414528,-0.00225575,-0.00073247
 ,0.00894065,-0.02360938,0.00600187,-0.00172457,-0.00057794,-0.00042700
 ,0.00031874,-0.00010796,0.00007814,0.00079376,0.00147707,-0.00036120,0
 .00003226,0.00094969,0.00036542,0.00016851,0.00319977,-0.00135174,-0.0
 0068040,0.00162337,-0.00015430,0.00232990,0.00027920,-0.00100148,0.111
 07530,-0.26351580,0.05468634,-0.00014036,-0.00010692,0.00097225,-0.000
 75489,0.00081390,-0.00021755,-0.11569792,0.28141198,-0.00026968,-0.000
 04074,-0.00009403,-0.00003355,-0.00003041,0.00004027,-0.00000553,0.000
 00196,0.00001537,-0.00000828,0.00000025,0.00000231,0.00000243,-0.00000
 422,-0.00000465,0.00000321,0.00000267,-0.00000254,0.00004409,-0.000007
 94,0.00027350,0.00002240,0.00001120,-0.00000562,0.00013954,-0.00005529
 ,0.00001848,-0.00002680,0.00001615,0.00000396,0.00015140,0.00011248,0.
 00001793,-0.00000868,-0.00000336,-0.00000764,0.00038597,0.00017136,0.0
 0018097,-0.00084008,-0.00123988,0.00079171,0.00239356,-0.00530663,0.00
 261224,-0.00608816,-0.00258135,-0.00599273,0.00089288,-0.00056115,0.00
 014819,0.00080817,-0.00021236,0.00045385,-0.00004736,0.00048024,0.0002
 4058,-0.01355403,0.03305991,-0.00324439,-0.00091740,-0.00111630,0.0014
 2349,0.02147490,-0.02199981,0.00111908,-0.02880424,0.05909890,-0.07369
 524,0.00059629,0.00028961,-0.00179540,0.00029338,-0.00265558,0.0006312
 8,0.02393164,-0.05741778,0.07955058,-0.02723914,-0.01370726,-0.0074516
 9,-0.01387529,-0.00478133,-0.00244769,-0.00055246,0.00063562,0.0010326
 4,-0.00256822,0.00018888,0.00054960,0.00031139,-0.00031026,-0.00025515
 ,0.00058808,0.00008082,-0.00027099,-0.04140527,0.00940727,-0.01477180,
 0.00101405,0.00067578,0.00041228,0.00304858,-0.00007098,-0.00162857,-0
 .00289343,0.00272819,-0.00214691,0.00859519,0.00843989,0.00099961,-0.0
 0080016,-0.00064102,-0.00039179,0.00204135,-0.00012135,0.00141612,-0.0
 0108213,-0.00091671,0.00029278,-0.00033338,-0.00090558,-0.00049980,0.0
 0345177,-0.00161354,0.00093006,-0.00292810,0.00137558,-0.00335041,0.00
 023964,0.00023210,0.00024605,0.00068930,0.00015318,-0.00010405,-0.0198
 6206,0.01073317,0.00728408,0.00413811,0.00090399,-0.00004853,-0.039123
 94,0.01099237,-0.01405029,-0.01332318,0.00543204,0.00238374,-0.0007592
 4,0.00050544,0.00038211,0.00699748,-0.00374330,-0.00584350,0.00110748,
 -0.00073534,-0.00053946,0.14483707,-0.03050911,-0.00466618,-0.00955247
 ,-0.00032022,0.00448876,-0.00621072,-0.00058536,-0.00127818,0.00151493
 ,-0.00016667,0.00042335,-0.00030719,0.00045133,-0.00026394,-0.00043822
 ,-0.00021669,0.00020583,0.00017341,0.00882607,-0.02429005,0.00618850,-
 0.00134795,-0.00231667,0.00085319,-0.00059083,0.00032747,0.00023633,0.
 00936554,-0.00177576,0.00754775,0.01186917,0.00719964,0.00304517,-0.00
 059429,0.00067920,-0.00031045,0.00136575,-0.02850012,0.00779922,-0.000
 54483,-0.00045418,0.00025250,-0.00030056,0.00145789,0.00010802,0.00066
 028,-0.00344793,-0.00468047,-0.00482935,0.00437015,-0.00135241,0.00000
 831,-0.00024260,-0.00002917,-0.00019287,-0.00061076,0.00015528,0.00976
 115,-0.00350860,-0.00376263,0.01049885,-0.00600173,0.00662797,0.007145
 39,-0.02895283,0.00834376,0.00474579,-0.00135557,-0.00397311,0.0004928
 5,-0.00005639,-0.00020790,-0.00313308,0.00255785,0.00290281,-0.0008557
 0,0.00047337,0.00051179,-0.01269739,0.13450226,0.00396849,-0.00412989,
 0.00354697,-0.00420587,-0.00688825,0.00250894,0.00073894,0.00130585,0.
 00040743,0.00149546,-0.00033674,0.00004079,-0.00023236,0.00005102,-0.0
 0001514,0.00026627,-0.00011463,-0.00057328,-0.01009486,0.00580034,-0.0
 3154087,0.00128201,0.00173667,-0.00024677,-0.01156960,0.00429035,-0.00
 774841,0.00209243,0.00115905,0.00134131,-0.00326587,0.00035503,-0.0001
 2981,-0.00027432,-0.00056633,0.00042826,-0.00712239,-0.00075277,-0.008
 15765,0.00002804,0.00010895,0.00030390,0.00093498,0.00032105,-0.001870
 95,-0.00773796,0.00129394,-0.01461083,-0.00728645,0.00566341,-0.004544
 88,-0.00045814,-0.00036542,-0.00009291,0.00037261,0.00032935,0.0000498
 4,0.02556318,-0.01019154,0.00313976,-0.00364127,0.00271478,-0.00239270
 ,-0.01157755,0.00892853,-0.02947296,-0.00135856,-0.00380849,0.00890075
 ,0.00018639,0.00002796,0.00092173,-0.01031389,0.00465938,0.00304697,0.
 00190971,-0.00044304,-0.00273611,0.04587954,-0.00070230,0.08798334,0.0
 0118595,0.00062576,0.00026553,0.00027576,0.00036505,-0.00127925,0.0000
 2726,-0.00012444,0.00009404,0.00000460,0.00002694,-0.00008961,0.000009
 98,0.00003388,0.00002878,-0.00007045,-0.00002361,0.00002105,-0.0041000
 1,-0.00513393,-0.00433918,-0.00043989,-0.00037219,0.00012575,-0.000672
 97,-0.00026801,-0.00033094,0.00186088,-0.00064975,0.00128918,-0.000651
 57,-0.00072340,-0.00001752,0.00008125,0.00010009,0.00004734,-0.0011496
 6,-0.00248629,-0.00045400,-0.00083454,0.00154692,-0.00068003,-0.000690
 26,-0.00109874,0.00099955,-0.00008857,0.00017619,0.00063736,0.00061495
 ,-0.00091182,0.00078112,-0.00001619,0.00011680,-0.00012106,-0.00029282
 ,0.00065948,-0.00004387,0.00033101,-0.00011677,-0.00055386,-0.00080027
 ,0.00055410,0.00001194,0.00212023,0.00433091,-0.00018605,0.00031731,-0
 .00069381,0.00032310,0.00004606,-0.00006565,-0.00006603,-0.00019113,0.
 00010181,0.00028038,0.00011240,0.00010534,0.00000341,-0.01031349,-0.00
 830559,-0.00557896,0.01332417,0.00264810,0.00104152,0.00062989,0.00064
 077,0.00142431,-0.00122453,-0.00001510,-0.00027353,-0.00011220,0.00015
 066,-0.00000580,-0.00006319,-0.00001309,0.00004365,0.00002010,-0.00010
 283,0.00000054,0.00011024,-0.00673889,-0.00140809,-0.00453396,-0.00056
 042,-0.00043170,0.00011941,-0.00040935,-0.00007070,0.00024684,-0.00017
 323,-0.00098483,-0.00007512,-0.00131306,-0.00130560,-0.00007916,0.0001
 3418,0.00014187,0.00011782,-0.00174700,-0.00177972,-0.00209168,0.00047
 625,-0.00064945,-0.00007799,0.00032391,0.00014103,-0.00045721,0.003021
 19,-0.00357128,-0.00288558,-0.00097222,0.00042936,-0.00140891,-0.00001
 149,0.00005313,0.00007624,0.00021523,-0.00004560,-0.00003604,-0.003109
 41,0.00101443,0.00042855,0.00141669,-0.00050638,-0.00002712,0.00526940
 ,-0.01112593,0.00123946,-0.00140416,-0.00052173,0.00186886,-0.00017713
 ,0.00016609,0.00010801,0.00174885,-0.00083844,-0.00140184,0.00071168,-
 0.00011497,-0.00052371,-0.01224024,-0.04896430,-0.01044624,0.01223072,
 0.06814211,-0.00047856,0.00086947,-0.00035252,0.00021890,0.00078654,-0
 .00145464,-0.00004392,-0.00022610,-0.00008244,0.00004793,0.00002619,0.
 00001773,0.00002255,0.00001128,0.00000502,-0.00006622,0.00002471,0.000
 09702,-0.00616716,-0.00423190,-0.00158595,-0.00048361,-0.00045378,0.00
 014468,0.00021459,-0.00011163,0.00021334,0.00117828,-0.00049008,0.0003
 5329,0.00011367,-0.00038865,0.00012667,0.00007468,0.00013155,-0.000009
 34,0.00160570,0.00091133,0.00044830,-0.00004750,-0.00030679,-0.0002203
 0,0.00011804,0.00004646,0.00008716,0.00284046,-0.00292387,-0.00182861,
 0.00059110,-0.00073515,0.00032751,0.00009181,-0.00007381,0.00005732,0.
 00005956,-0.00002338,0.00000915,-0.00274236,0.00083253,-0.00049903,0.0
 0009352,0.00026202,0.00018842,0.00102132,0.00037338,0.00200465,-0.0003
 0518,0.00044825,0.00008358,-0.00004265,0.00006016,-0.00003554,0.001254
 64,-0.00053007,-0.00055154,0.00000653,-0.00003414,0.00005455,-0.008007
 99,-0.01473358,-0.00848671,0.00883183,0.02047907,0.01088825\\-0.000002
 69,0.00000490,-0.00000186,0.00000198,0.00000408,-0.00000740,0.00000034
 ,0.00001016,-0.00001222,-0.00000174,0.00001254,-0.00001194,0.00000347,
 0.00000979,-0.00001682,-0.00000171,0.00001305,-0.00001197,0.00000429,0
 .00000079,-0.00000812,0.00000376,0.00000236,-0.00000839,0.00000671,-0.
 00000350,-0.00000720,0.00000598,0.00000197,-0.00001224,-0.00000482,0.0
 0000670,0.00000062,-0.00000364,0.00000671,-0.00000213,-0.00000353,0.00
 000417,0.00000173,0.00000281,-0.00000664,0.00000233,0.00000001,-0.0000
 0656,0.00000725,0.00000347,-0.00000786,0.00000363,-0.00000512,0.000003
 34,0.00000458,-0.00000250,-0.00000365,0.00000822,0.00000152,-0.0000117
 5,0.00000959,0.00000149,-0.00000895,0.00000848,-0.00000671,0.00000307,
 0.00000779,-0.00000406,0.00000076,0.00000605,-0.00000247,-0.00000488,0
 .00000903,0.00000132,-0.00001436,0.00001558,0.00000294,-0.00001426,0.0
 0001175,-0.00000501,-0.00000536,0.00001391,0.00000004,0.00000090,-0.00
 000180,0.00000383,0.00000246,-0.00000846\\\@


 YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL
 HAVE TO EAT A LITTLE CHALK DUST.
 Job cpu time:       3 days  8 hours 49 minutes  7.0 seconds.
 File lengths (MBytes):  RWF=   1200 Int=      0 D2E=      0 Chk=     30 Scr=      2
 Normal termination of Gaussian 09 at Fri Jul  2 00:51:38 2021.
